tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

C17H25ClFN3O3 — CID 59864630

IUPACtert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C17H25ClFN3O3/c1-9-13(18)10(2)20-14(9)15(23)21-12-6-7-22(8-11(12)19)16(24)25-17(3,4)5/h11-12,20H,6-8H2,1-5H3,(H,21,23)/t11-,12+/m0/s1
InChIKeyGNJRBZRGIIOCKP-NWDGAFQWSA-N
MW373.86 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 59864630) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID59864630
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Nametert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c(C)c1Cl
InChIInChI=1S/C17H25ClFN3O3/c1-9-13(18)10(2)20-14(9)15(23)21-12-6-7-22(8-11(12)19)16(24)25-17(3,4)5/h11-12,20H,6-8H2,1-5H3,(H,21,23)/t11-,12+/m0/s1
InChIKeyGNJRBZRGIIOCKP-NWDGAFQWSA-N
XLogP3.36
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

3-Chloro-2-methyl-6-piperidin-4-yl-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
CID 69179817
4-acetyl-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 49072496
methyl 4-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 137643718
N-butan-2-yl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330440
N-[3-(diethylamino)propyl]-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330444
N-propyl-2-{1-[(3,4,5-trimethyl-1H-pyrrol-2-yl)carbonyl]-4-piperidyl}acetamide
CID 46330452
N-[2-(diethylamino)ethyl]-2-{1-[(3,4,5-trimethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}acetamide
CID 46330453
N-cyclopropyl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330455
N-(3-methylbutyl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330456
N-(3-methoxypropyl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330466
N-cyclohexyl-2-{1-[(3,4,5-trimethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}acetamide
CID 46330469
N-butyl-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
CID 46330471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (CID 59864630) is tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is Cc1[nH]c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)c(C)c1Cl.
What is the InChIKey of tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is GNJRBZRGIIOCKP-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H25ClFN3O3/c1-9-13(18)10(2)20-14(9)15(23)21-12-6-7-22(8-11(12)19)16(24)25-17(3,4)5/h11-12,20H,6-8H2,1-5H3,(H,21,23)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 59864630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).