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

C14H18ClFN4O4 — CID 137019693

IUPAC(3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)[nH]c(C)c1Cl
InChIInChI=1S/C14H18ClFN4O4/c1-7-11(15)8(5-17-24-2)12(18-7)13(21)19-10-3-4-20(14(22)23)6-9(10)16/h5,9-10,18H,3-4,6H2,1-2H3,(H,19,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyCAIWVAJFTMDDKA-VHSXEESVSA-N
MW360.77 g/mol
LogP1.78
Rot. Bonds4

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

(3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 137019693) has the molecular formula C14H18ClFN4O4 and a molecular weight of 360.77 g/mol. Its IUPAC name is (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID137019693
Molecular FormulaC14H18ClFN4O4
Molecular Weight360.77 g/mol
Exact Mass360.10
IUPAC Name(3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)[nH]c(C)c1Cl
InChIInChI=1S/C14H18ClFN4O4/c1-7-11(15)8(5-17-24-2)12(18-7)13(21)19-10-3-4-20(14(22)23)6-9(10)16/h5,9-10,18H,3-4,6H2,1-2H3,(H,19,21)(H,22,23)/t9-,10+/m0/s1
InChIKeyCAIWVAJFTMDDKA-VHSXEESVSA-N
XLogP1.78
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.77
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 137019693) is (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is CON=Cc1c(C(=O)N[C@@H]2CCN(C(=O)O)C[C@@H]2F)[nH]c(C)c1Cl.
What is the InChIKey of (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is CAIWVAJFTMDDKA-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18ClFN4O4/c1-7-11(15)8(5-17-24-2)12(18-7)13(21)19-10-3-4-20(14(22)23)6-9(10)16/h5,9-10,18H,3-4,6H2,1-2H3,(H,19,21)(H,22,23)/t9-,10+/m0/s1.
What are the key properties of (3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[[4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 360.77 g/mol, XLogP of 1.78, 4 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-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 137019693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).