ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

C15H23ClN4O4 — CID 71046604

IUPACethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NC(=O)c2[nH]c(C)c(N)c2Cl)[C@@H](OC)C1
InChIInChI=1S/C15H23ClN4O4/c1-4-24-15(22)20-6-5-9(10(7-20)23-3)19-14(21)13-11(16)12(17)8(2)18-13/h9-10,18H,4-7,17H2,1-3H3,(H,19,21)/t9-,10+/m1/s1
InChIKeyYHBHZGCBYAJSKH-ZJUUUORDSA-N
MW358.83 g/mol
LogP1.53
Rot. Bonds4

About ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate

ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 71046604) has the molecular formula C15H23ClN4O4 and a molecular weight of 358.83 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
PubChem CID71046604
Molecular FormulaC15H23ClN4O4
Molecular Weight358.83 g/mol
Exact Mass358.14
IUPAC Nameethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NC(=O)c2[nH]c(C)c(N)c2Cl)[C@@H](OC)C1
InChIInChI=1S/C15H23ClN4O4/c1-4-24-15(22)20-6-5-9(10(7-20)23-3)19-14(21)13-11(16)12(17)8(2)18-13/h9-10,18H,4-7,17H2,1-3H3,(H,19,21)/t9-,10+/m1/s1
InChIKeyYHBHZGCBYAJSKH-ZJUUUORDSA-N
XLogP1.53
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate with MolForge

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Related Compounds

(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
CID 68629011
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate
CID 59406931
ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate
CID 67928767
tert-butyl (3S,4R)-3-amino-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidine-1-carboxylate
CID 91327008
tert-butyl (3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 86648462
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(E)-hydroxyiminomethyl]-1,3-thiazole-5-carboxylate
CID 59406906
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
ethyl 2-[(4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylate
CID 69276632
3,4-dichloro-N-[(3S,4R)-1-[4-(2-hydroxypropan-2-yl)phenyl]-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 167213419
tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077990
(1-carbamoyl-3-methoxypiperidin-4-yl)carbamic acid
CID 67548871

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate (CID 71046604) is ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NC(=O)c2[nH]c(C)c(N)c2Cl)[C@@H](OC)C1.
What is the InChIKey of ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is YHBHZGCBYAJSKH-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H23ClN4O4/c1-4-24-15(22)20-6-5-9(10(7-20)23-3)19-14(21)13-11(16)12(17)8(2)18-13/h9-10,18H,4-7,17H2,1-3H3,(H,19,21)/t9-,10+/m1/s1.
What are the key properties of ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate?
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 358.83 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 71046604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).