(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid

C14H20ClN3O4 — CID 68519055

IUPAC(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C14H20ClN3O4/c1-3-22-12-7-18(14(20)21)5-4-10(12)17-13(19)11-6-9(15)8(2)16-11/h6,10,12,16H,3-5,7H2,1-2H3,(H,17,19)(H,20,21)/t10-,12+/m1/s1
InChIKeyRKMCGOMPOPRMST-PWSUYJOCSA-N
MW329.78 g/mol
LogP1.86
Rot. Bonds4

About (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid

(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid (PubChem CID 68519055) has the molecular formula C14H20ClN3O4 and a molecular weight of 329.78 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid
PubChem CID68519055
Molecular FormulaC14H20ClN3O4
Molecular Weight329.78 g/mol
Exact Mass329.11
IUPAC Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid
SMILESCCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C14H20ClN3O4/c1-3-22-12-7-18(14(20)21)5-4-10(12)17-13(19)11-6-9(15)8(2)16-11/h6,10,12,16H,3-5,7H2,1-2H3,(H,17,19)(H,20,21)/t10-,12+/m1/s1
InChIKeyRKMCGOMPOPRMST-PWSUYJOCSA-N
XLogP1.86
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-1-[[(2R)-4-acetylmorpholin-2-yl]methylamino]-1-oxo-4-phenylbutan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 177649304
N-[(2S)-1-[[(2S)-4-acetylmorpholin-2-yl]methylamino]-1-oxo-4-phenylbutan-2-yl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 177649887
4-chloro-N-[3-[2-methoxyethyl(methyl)amino]propyl]-1H-pyrrole-2-carboxamide
CID 47187724
4,5-dichloro-1-methyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]pyrrole-2-carboxamide
CID 52210864
3-O-(2-amino-2-oxoethyl)-1,5-anhydro-4-{[(4-chloro-1H-pyrrol-2-yl)carbonyl]amino}-2,4-dideoxy-D-erythro-pentitol
CID 91763106
4-chloro-N-[rac-(3R,4R)-4-morpholin-4-yltetrahydrofuran-3-yl]-1H-pyrrole-2-carboxamide
CID 119070958
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126448044
(4,5-dichloro-1H-pyrrol-2-yl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 136562203
4-chloro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 59406910
4-chloro-N-[(3R,4R)-3-fluoropiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 68515913
[(3S,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-3-yl] 2,2,2-trifluoroacetate
CID 68518275
(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 69226426

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid (CID 68519055) is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid is CCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid?
The InChIKey is RKMCGOMPOPRMST-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20ClN3O4/c1-3-22-12-7-18(14(20)21)5-4-10(12)17-13(19)11-6-9(15)8(2)16-11/h6,10,12,16H,3-5,7H2,1-2H3,(H,17,19)(H,20,21)/t10-,12+/m1/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid has a molecular weight of 329.78 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68519055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).