(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate

C53H70Cl4N8O8 — CID 159303147

IUPAC(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate
SMILESCC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCCCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.Nc1ccc(C(=O)OC2CCNC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2.C14H19ClN2O2.C13H17ClN2O2.C11H13ClN2O2/c1-2-3-7-18-8-6-12(10-18)20-15(19)13-5-4-11(17)9-14(13)16;1-9(2)17-6-5-11(8-17)19-14(18)12-4-3-10(16)7-13(12)15;1-2-16-6-5-10(8-16)18-13(17)11-4-3-9(15)7-12(11)14;12-10-5-7(13)1-2-9(10)11(15)16-8-3-4-14-6-8/h4-5,9,12H,2-3,6-8,10,17H2,1H3;3-4,7,9,11H,5-6,8,16H2,1-2H3;3-4,7,10H,2,5-6,8,15H2,1H3;1-2,5,8,14H,3-4,6,13H2
InChIKeyLBOWPUXEPKONAA-UHFFFAOYSA-N
MW1089.00 g/mol
LogP9.13
Rot. Bonds13

About (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate

(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate (PubChem CID 159303147) has the molecular formula C53H70Cl4N8O8 and a molecular weight of 1089.00 g/mol. Its IUPAC name is (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate
PubChem CID159303147
Molecular FormulaC53H70Cl4N8O8
Molecular Weight1089.00 g/mol
Exact Mass1086.41
IUPAC Name(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate
SMILESCC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCCCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.Nc1ccc(C(=O)OC2CCNC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2O2.C14H19ClN2O2.C13H17ClN2O2.C11H13ClN2O2/c1-2-3-7-18-8-6-12(10-18)20-15(19)13-5-4-11(17)9-14(13)16;1-9(2)17-6-5-11(8-17)19-14(18)12-4-3-10(16)7-13(12)15;1-2-16-6-5-10(8-16)18-13(17)11-4-3-9(15)7-12(11)14;12-10-5-7(13)1-2-9(10)11(15)16-8-3-4-14-6-8/h4-5,9,12H,2-3,6-8,10,17H2,1H3;3-4,7,9,11H,5-6,8,16H2,1-2H3;3-4,7,10H,2,5-6,8,15H2,1H3;1-2,5,8,14H,3-4,6,13H2
InChIKeyLBOWPUXEPKONAA-UHFFFAOYSA-N
XLogP9.13
TPSA231.03 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.00
LogP ≤ 59.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate with MolForge

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Related Compounds

(1-propan-2-ylpiperidin-4-yl) 4-amino-2-chlorobenzoate
CID 89085186
(1-ethylpyrrolidin-3-yl) 4-aminobenzoate
CID 117066621
4-amino-2-chloro-N-methyl-N-(1-propylpiperidin-4-yl)benzamide
CID 61139107
(1-ethylpiperidin-4-yl) 4-aminobenzoate
CID 3060683
(1-butylpiperidin-4-yl) 5-chloro-3-methyl-2,3-dihydro-1,4-benzodioxine-8-carboxylate
CID 159407391
1-(4-amino-2-chlorophenyl)dodecan-1-one
CID 65426442
3-ethoxypropyl 4-amino-2-chlorobenzoate
CID 65180615
2,2-difluoroethyl 4-amino-2-chlorobenzoate
CID 61322786
2-(butylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
CID 3027371
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-dichlorobenzoate
CID 13293303
2-chloro-4-pyrrolidin-3-yloxybenzamide
CID 62945417
(4-amino-2-chlorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372653

Frequently Asked Questions

What is the IUPAC name of (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate?
The IUPAC name of (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate (CID 159303147) is (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate.
What is the SMILES notation for (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate?
The canonical SMILES for (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate is CC(C)N1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCCCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.CCN1CCC(OC(=O)c2ccc(N)cc2Cl)C1.Nc1ccc(C(=O)OC2CCNC2)c(Cl)c1.
What is the InChIKey of (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate?
The InChIKey is LBOWPUXEPKONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2.C14H19ClN2O2.C13H17ClN2O2.C11H13ClN2O2/c1-2-3-7-18-8-6-12(10-18)20-15(19)13-5-4-11(17)9-14(13)16;1-9(2)17-6-5-11(8-17)19-14(18)12-4-3-10(16)7-13(12)15;1-2-16-6-5-10(8-16)18-13(17)11-4-3-9(15)7-12(11)14;12-10-5-7(13)1-2-9(10)11(15)16-8-3-4-14-6-8/h4-5,9,12H,2-3,6-8,10,17H2,1H3;3-4,7,9,11H,5-6,8,16H2,1-2H3;3-4,7,10H,2,5-6,8,15H2,1H3;1-2,5,8,14H,3-4,6,13H2.
What are the key properties of (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate?
(1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate has a molecular weight of 1089.00 g/mol, XLogP of 9.13, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-ethylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;(1-propan-2-ylpyrrolidin-3-yl) 4-amino-2-chlorobenzoate;pyrrolidin-3-yl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 159303147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).