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

C16H21ClFN3O5 — CID 69226426

IUPAC(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Cl
InChIInChI=1S/C16H21ClFN3O5/c1-9-10(17)6-12(19-9)15(22)21(8-14-25-4-5-26-14)13-2-3-20(16(23)24)7-11(13)18/h6,11,13-14,19H,2-5,7-8H2,1H3,(H,23,24)/t11-,13+/m0/s1
InChIKeyDXNGOGMTLIBTLR-WCQYABFASA-N
MW389.81 g/mol
LogP1.88
Rot. Bonds4

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

(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 69226426) has the molecular formula C16H21ClFN3O5 and a molecular weight of 389.81 g/mol. Its IUPAC name is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID69226426
Molecular FormulaC16H21ClFN3O5
Molecular Weight389.81 g/mol
Exact Mass389.12
IUPAC Name(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESCc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Cl
InChIInChI=1S/C16H21ClFN3O5/c1-9-10(17)6-12(19-9)15(22)21(8-14-25-4-5-26-14)13-2-3-20(16(23)24)7-11(13)18/h6,11,13-14,19H,2-5,7-8H2,1H3,(H,23,24)/t11-,13+/m0/s1
InChIKeyDXNGOGMTLIBTLR-WCQYABFASA-N
XLogP1.88
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-4-[[(4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl](1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylate
CID 86625450
(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 89698756
(3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylic acid
CID 89699147
tert-butyl (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 141314890
tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
CID 154077996
4-chloro-5-methyl-N-[(3S,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 59402442
ethyl (3S,4R)-4-{[(4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-propoxypiperidine-1-carboxylate
CID 59402458
4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
CID 59402559
Ethyl (3S,4R)-4-{[(4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-ethoxypiperidine-1-carboxylate
CID 59402578
methyl (3S,4R)-4-{[(4-chloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-methylpiperidine-1-carboxylate
CID 59402607
4-chloro-5-methyl-N-[(3R,4S)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 66707451
4-chloro-5-methyl-N-[(3S,4S)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 66707452

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 69226426) is (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid is Cc1[nH]c(C(=O)N(CC2OCCO2)[C@@H]2CCN(C(=O)O)C[C@@H]2F)cc1Cl.
What is the InChIKey of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is DXNGOGMTLIBTLR-WCQYABFASA-N. The full InChI is InChI=1S/C16H21ClFN3O5/c1-9-10(17)6-12(19-9)15(22)21(8-14-25-4-5-26-14)13-2-3-20(16(23)24)7-11(13)18/h6,11,13-14,19H,2-5,7-8H2,1H3,(H,23,24)/t11-,13+/m0/s1.
What are the key properties of (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 389.81 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)-(1,3-dioxolan-2-ylmethyl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 69226426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).