(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid

C14H22N2O4 — CID 155145415

IUPAC(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid
SMILESC[C@@H]1C=C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-9-5-6-10-7-14(10,8-16(9)12(18)19)15-11(17)20-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19)/t9-,10-,14+/m1/s1
InChIKeyNTNUSSBAIFTNGW-RULNRJAQSA-N
MW282.34 g/mol
LogP2.21
Rot. Bonds1

About (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid

(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid (PubChem CID 155145415) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid
PubChem CID155145415
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid
SMILESC[C@@H]1C=C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)O
InChIInChI=1S/C14H22N2O4/c1-9-5-6-10-7-14(10,8-16(9)12(18)19)15-11(17)20-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19)/t9-,10-,14+/m1/s1
InChIKeyNTNUSSBAIFTNGW-RULNRJAQSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,7R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylate
CID 155155613
1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[1.1.1]pentane-2-carboxylic acid
CID 169227999
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 154499622
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
(1S,3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 131042947
(1R)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 138111325
trans-(1R,2S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 20767946
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylic acid
CID 23182235
[(1S,5R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3-azabicyclo[3.2.0]heptane-6,1'-cyclopropane]-3-yl] benzoate
CID 146928444

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid?
The IUPAC name of (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid (CID 155145415) is (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid.
What is the SMILES notation for (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid?
The canonical SMILES for (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid is C[C@@H]1C=C[C@@H]2C[C@]2(NC(=O)OC(C)(C)C)CN1C(=O)O.
What is the InChIKey of (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid?
The InChIKey is NTNUSSBAIFTNGW-RULNRJAQSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9-5-6-10-7-14(10,8-16(9)12(18)19)15-11(17)20-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,18,19)/t9-,10-,14+/m1/s1.
What are the key properties of (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid?
(1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]oct-5-ene-3-carboxylic acid is sourced from PubChem (CID 155145415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).