2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid

C14H15NO4 — CID 166254577

IUPAC2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)[C@@]23COC[C@@H]2C3)cc1
InChIInChI=1S/C14H15NO4/c16-12(17)5-9-1-3-11(4-2-9)15-13(18)14-6-10(14)7-19-8-14/h1-4,10H,5-8H2,(H,15,18)(H,16,17)/t10-,14-/m0/s1
InChIKeyJUCIAFBIWMBTOR-HZMBPMFUSA-N
MW261.28 g/mol
LogP1.29
Rot. Bonds4

About 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid

2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid (PubChem CID 166254577) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid
PubChem CID166254577
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)[C@@]23COC[C@@H]2C3)cc1
InChIInChI=1S/C14H15NO4/c16-12(17)5-9-1-3-11(4-2-9)15-13(18)14-6-10(14)7-19-8-14/h1-4,10H,5-8H2,(H,15,18)(H,16,17)/t10-,14-/m0/s1
InChIKeyJUCIAFBIWMBTOR-HZMBPMFUSA-N
XLogP1.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
2-[4-[(2,2-dicyclopropylacetyl)amino]phenyl]acetic acid
CID 120537806
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
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4-[4-(carboxymethyl)anilino]-4-oxobut-2-enoic acid
CID 53395773
N-[4-(trifluoromethyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167872368
2-[4-[(3-hydroxypyrrolidine-1-carbonyl)amino]phenyl]acetic acid
CID 62941390
2-[4-(oxan-4-ylidenemethylcarbamoylamino)phenyl]acetic acid
CID 108913213
2-[4-[(2-methylthiolane-2-carbonyl)amino]phenyl]acetic acid
CID 81456786
4-[[4-(carboxymethyl)phenyl]carbamoylamino]benzoic acid
CID 127562090
2-[4-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]phenyl]acetic acid
CID 120537771
2-[4-(dicyclopropylmethylcarbamoylamino)phenyl]acetic acid
CID 61480590
2-[4-(cyclopentylmethylcarbamoylamino)phenyl]acetic acid
CID 61197827

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid (CID 166254577) is 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)[C@@]23COC[C@@H]2C3)cc1.
What is the InChIKey of 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid?
The InChIKey is JUCIAFBIWMBTOR-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(17)5-9-1-3-11(4-2-9)15-13(18)14-6-10(14)7-19-8-14/h1-4,10H,5-8H2,(H,15,18)(H,16,17)/t10-,14-/m0/s1.
What are the key properties of 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid?
2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R,5R)-3-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 166254577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).