(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

C14H14BrFN2O3 — CID 122439631

IUPAC(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NCc1cc(Br)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C14H14BrFN2O3/c15-9-1-2-11(16)7(3-9)5-17-13(19)12-10-4-8(10)6-18(12)14(20)21/h1-3,8,10,12H,4-6H2,(H,17,19)(H,20,21)/t8-,10-,12-/m0/s1
InChIKeyIMQSGKLQQNNIEK-PEXQALLHSA-N
MW357.18 g/mol
LogP2.20
Rot. Bonds3

About (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 122439631) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID122439631
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(NCc1cc(Br)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O
InChIInChI=1S/C14H14BrFN2O3/c15-9-1-2-11(16)7(3-9)5-17-13(19)12-10-4-8(10)6-18(12)14(20)21/h1-3,8,10,12H,4-6H2,(H,17,19)(H,20,21)/t8-,10-,12-/m0/s1
InChIKeyIMQSGKLQQNNIEK-PEXQALLHSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyloxolane-2-carboxamide
CID 80980336
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylpiperazine-2-carboxamide
CID 115177804
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 112725710
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 122439631) is (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(NCc1cc(Br)ccc1F)[C@@H]1[C@H]2C[C@H]2CN1C(=O)O.
What is the InChIKey of (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is IMQSGKLQQNNIEK-PEXQALLHSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c15-9-1-2-11(16)7(3-9)5-17-13(19)12-10-4-8(10)6-18(12)14(20)21/h1-3,8,10,12H,4-6H2,(H,17,19)(H,20,21)/t8-,10-,12-/m0/s1.
What are the key properties of (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 357.18 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 122439631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).