tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate

C21H30ClN3O5 — CID 58376495

IUPACtert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClN3O5/c1-13(2)24(15-8-7-9-23(12-15)20(27)30-21(4,5)6)19(26)16-11-18(25(28)29)17(22)10-14(16)3/h10-11,13,15H,7-9,12H2,1-6H3/t15-/m1/s1
InChIKeySHSLPVGDBIWZCQ-OAHLLOKOSA-N
MW439.94 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 58376495) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID58376495
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC Nametert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCc1cc(Cl)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClN3O5/c1-13(2)24(15-8-7-9-23(12-15)20(27)30-21(4,5)6)19(26)16-11-18(25(28)29)17(22)10-14(16)3/h10-11,13,15H,7-9,12H2,1-6H3/t15-/m1/s1
InChIKeySHSLPVGDBIWZCQ-OAHLLOKOSA-N
XLogP4.81
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[4-(ethylamino)-5-nitro-2-(trifluoromethyl)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 58376069
2-methyl-2-[4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]-2-nitro-5-(trifluoromethyl)phenoxy]propanedioic acid
CID 67547830
(3R)-3-[(4-hydroxy-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67512872
tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 59223824
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2,7-trimethyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331189
tert-butyl (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-2,2,7-trimethyl-3-oxo-1,4-benzothiazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 90950459
tert-butyl (3R)-3-[[7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91220163
tert-butyl (3R)-3-[[5-chloro-1-[2-(2,2-difluoroethylamino)ethyl]-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 150191696
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl (3R)-3-[[4-(2-aminoethyl)-2,2-difluoro-7-methyl-3-oxo-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[2,2-difluoro-7-methyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159173182

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate (CID 58376495) is tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate is Cc1cc(Cl)c([N+](=O)[O-])cc1C(=O)N(C(C)C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is SHSLPVGDBIWZCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-13(2)24(15-8-7-9-23(12-15)20(27)30-21(4,5)6)19(26)16-11-18(25(28)29)17(22)10-14(16)3/h10-11,13,15H,7-9,12H2,1-6H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58376495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).