tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate

C17H21BrF2N2O3 — CID 172646626

IUPACtert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C17H21BrF2N2O3/c1-17(2,3)25-16(24)21-11-5-4-6-22(9-11)15(23)10-7-12(18)14(20)13(19)8-10/h7-8,11H,4-6,9H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyRYOXCMGCKTVCQH-NSHDSACASA-N
MW419.27 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate (PubChem CID 172646626) has the molecular formula C17H21BrF2N2O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
PubChem CID172646626
Molecular FormulaC17H21BrF2N2O3
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Nametert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C17H21BrF2N2O3/c1-17(2,3)25-16(24)21-11-5-4-6-22(9-11)15(23)10-7-12(18)14(20)13(19)8-10/h7-8,11H,4-6,9H2,1-3H3,(H,21,24)/t11-/m0/s1
InChIKeyRYOXCMGCKTVCQH-NSHDSACASA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 172646628
tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
tert-butyl N-[(3S)-1-(3-bromo-4-iodobenzoyl)pyrrolidin-3-yl]carbamate
CID 170590095
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
CID 171390378
tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894
tert-butyl N-[1-(3-ethynylbenzoyl)piperidin-3-yl]carbamate
CID 170459132
tert-butyl N-[1-(5-bromo-1H-indole-2-carbonyl)piperidin-3-yl]carbamate
CID 170794976
tert-butyl N-[(3R)-1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]carbamate
CID 99832684
tert-butyl N-[(3S)-1-(3-amino-4-propan-2-yloxybenzoyl)piperidin-3-yl]carbamate
CID 171933176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate (CID 172646626) is tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
The InChIKey is RYOXCMGCKTVCQH-NSHDSACASA-N. The full InChI is InChI=1S/C17H21BrF2N2O3/c1-17(2,3)25-16(24)21-11-5-4-6-22(9-11)15(23)10-7-12(18)14(20)13(19)8-10/h7-8,11H,4-6,9H2,1-3H3,(H,21,24)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate has a molecular weight of 419.27 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 172646626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).