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

C16H23ClFN3O3 — CID 154077996

IUPACtert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(Cl)c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]1
InChIInChI=1S/C16H23ClFN3O3/c1-9-7-10(17)13(19-9)14(22)20-12-5-6-21(8-11(12)18)15(23)24-16(2,3)4/h7,11-12,19H,5-6,8H2,1-4H3,(H,20,22)/t11-,12+/m0/s1
InChIKeyYRXLCFNYMOMMTN-NWDGAFQWSA-N
MW359.83 g/mol
LogP3.05
Rot. Bonds2

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

tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 154077996) has the molecular formula C16H23ClFN3O3 and a molecular weight of 359.83 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
PubChem CID154077996
Molecular FormulaC16H23ClFN3O3
Molecular Weight359.83 g/mol
Exact Mass359.14
IUPAC Nametert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate
SMILESCc1cc(Cl)c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]1
InChIInChI=1S/C16H23ClFN3O3/c1-9-7-10(17)13(19-9)14(22)20-12-5-6-21(8-11(12)18)15(23)24-16(2,3)4/h7,11-12,19H,5-6,8H2,1-4H3,(H,20,22)/t11-,12+/m0/s1
InChIKeyYRXLCFNYMOMMTN-NWDGAFQWSA-N
XLogP3.05
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate (CID 154077996) is tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is Cc1cc(Cl)c(C(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2F)[nH]1.
What is the InChIKey of tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
The InChIKey is YRXLCFNYMOMMTN-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H23ClFN3O3/c1-9-7-10(17)13(19-9)14(22)20-12-5-6-21(8-11(12)18)15(23)24-16(2,3)4/h7,11-12,19H,5-6,8H2,1-4H3,(H,20,22)/t11-,12+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 3.05, 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-[(3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154077996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).