tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide

C23H36Cl2N2O5 — CID 156723042

IUPACtert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide
SMILESCC(C)(C)OC(=O)N1CCCC1.CCN(C=O)CCCCC(O)c1c(O)ccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3.C9H17NO2/c1-2-17(9-18)8-4-3-5-11(19)13-12(20)7-6-10(15)14(13)16;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,9,11,19-20H,2-5,8H2,1H3;4-7H2,1-3H3
InChIKeyMMPJRFCPALYFGY-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.40
Rot. Bonds8

About tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide

tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide (PubChem CID 156723042) has the molecular formula C23H36Cl2N2O5 and a molecular weight of 491.46 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide
PubChem CID156723042
Molecular FormulaC23H36Cl2N2O5
Molecular Weight491.46 g/mol
Exact Mass490.20
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide
SMILESCC(C)(C)OC(=O)N1CCCC1.CCN(C=O)CCCCC(O)c1c(O)ccc(Cl)c1Cl
InChIInChI=1S/C14H19Cl2NO3.C9H17NO2/c1-2-17(9-18)8-4-3-5-11(19)13-12(20)7-6-10(15)14(13)16;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,9,11,19-20H,2-5,8H2,1H3;4-7H2,1-3H3
InChIKeyMMPJRFCPALYFGY-UHFFFAOYSA-N
XLogP5.40
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(4,5-dichloro-2-hydroxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 156250466
(3S)-3-[(4S)-4-[(S)-(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156251511
(3S)-3-[(4S)-4-[(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156251514
(3S)-3-[(4R)-4-[(R)-(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156251827
(3S)-3-[(4R)-4-[(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156251832
(3S)-3-[4-[(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156252019
Tert-butyl 4-[(2,3-dichloro-6-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 156252112
Tert-butyl 4-[(2,3-dichloro-6-prop-2-enoxyphenyl)-hydroxymethyl]azepane-1-carboxylate
CID 156252117
(3S)-3-[(4S)-4-[(R)-(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156252197
(3S)-3-[(4R)-4-[(S)-(2,3-dichloro-6-hydroxyphenyl)-hydroxymethyl]azepane-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 156252310
[3-[[2-[(3R)-3-(2,3-dichloro-6-hydroxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]cyclobutyl] acetate
CID 156260908
tert-butyl (2S,4R)-4-(2,3-dichloro-6-methoxyphenyl)-2-(1,3-dihydroxypropyl)pyrrolidine-1-carboxylate
CID 156261097

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide (CID 156723042) is tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide is CC(C)(C)OC(=O)N1CCCC1.CCN(C=O)CCCCC(O)c1c(O)ccc(Cl)c1Cl.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide?
The InChIKey is MMPJRFCPALYFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO3.C9H17NO2/c1-2-17(9-18)8-4-3-5-11(19)13-12(20)7-6-10(15)14(13)16;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,9,11,19-20H,2-5,8H2,1H3;4-7H2,1-3H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide?
tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide has a molecular weight of 491.46 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;N-[5-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentyl]-N-ethylformamide is sourced from PubChem (CID 156723042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).