Skip to content

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

C16H22BrClFN3O3 — CID 154077990

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-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(Cl)c1Br
InChIInChI=1S/C16H22BrClFN3O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,23)/t9-,10+/m0/s1
InChIKeyYIVXLSHLTGZTGK-VHSXEESVSA-N
MW438.73 g/mol
LogP3.82
Rot. Bonds2

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

Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 154077990) has the molecular formula C16H22BrClFN3O3 and a molecular weight of 438.73 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID154077990
Molecular FormulaC16H22BrClFN3O3
Molecular Weight438.73 g/mol
Exact Mass437.05
IUPAC Nametert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-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(Cl)c1Br
InChIInChI=1S/C16H22BrClFN3O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,23)/t9-,10+/m0/s1
InChIKeyYIVXLSHLTGZTGK-VHSXEESVSA-N
XLogP3.82
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.73
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (CID 154077990) is tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-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(Cl)c1Br.
What is the InChIKey of Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is YIVXLSHLTGZTGK-VHSXEESVSA-N. The full InChI is InChI=1S/C16H22BrClFN3O3/c1-8-11(17)12(18)13(20-8)14(23)21-10-5-6-22(7-9(10)19)15(24)25-16(2,3)4/h9-10,20H,5-7H2,1-4H3,(H,21,23)/t9-,10+/m0/s1.
What are the key properties of Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
Tert-butyl (3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 438.73 g/mol, XLogP of 3.82, 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-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154077990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.