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

C14H17ClN4O4 — CID 68629011

IUPAC(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C14H17ClN4O4/c1-7-11(15)8(5-16)12(17-7)13(20)18-9-3-4-19(14(21)22)6-10(9)23-2/h9-10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t9-,10+/m1/s1
InChIKeyJQUQAIPAWISXTI-ZJUUUORDSA-N
MW340.77 g/mol
LogP1.35
Rot. Bonds3

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

(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid (PubChem CID 68629011) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
PubChem CID68629011
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid
SMILESCO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C14H17ClN4O4/c1-7-11(15)8(5-16)12(17-7)13(20)18-9-3-4-19(14(21)22)6-10(9)23-2/h9-10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t9-,10+/m1/s1
InChIKeyJQUQAIPAWISXTI-ZJUUUORDSA-N
XLogP1.35
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid (CID 68629011) is (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid is CO[C@H]1CN(C(=O)O)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N.
What is the InChIKey of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid?
The InChIKey is JQUQAIPAWISXTI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-7-11(15)8(5-16)12(17-7)13(20)18-9-3-4-19(14(21)22)6-10(9)23-2/h9-10,17H,3-4,6H2,1-2H3,(H,18,20)(H,21,22)/t9-,10+/m1/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68629011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).