(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C14H21NO4 — CID 139022733

IUPAC(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)C1=CCC2CC2C1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-5-4-8-6-10(8)7-9/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,18)(H,16,17)/t8?,10?,11-/m1/s1
InChIKeyCQNJQBMCXNXBCC-BOBPJJCASA-N
MW267.32 g/mol
LogP2.32
Rot. Bonds3

About (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 139022733) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID139022733
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)C1=CCC2CC2C1
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-5-4-8-6-10(8)7-9/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,18)(H,16,17)/t8?,10?,11-/m1/s1
InChIKeyCQNJQBMCXNXBCC-BOBPJJCASA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 139022733) is (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1=CCC2CC2C1.
What is the InChIKey of (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is CQNJQBMCXNXBCC-BOBPJJCASA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-5-4-8-6-10(8)7-9/h5,8,10-11H,4,6-7H2,1-3H3,(H,15,18)(H,16,17)/t8?,10?,11-/m1/s1.
What are the key properties of (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 267.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-bicyclo[4.1.0]hept-3-enyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 139022733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).