(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H19NO4 — CID 39345397

IUPAC(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h4-5,7-10H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKeyZPMJBHUNSHDFPT-JLIMGVALSA-N
MW253.30 g/mol
LogP1.79
Rot. Bonds2

About (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 39345397) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID39345397
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h4-5,7-10H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1
InChIKeyZPMJBHUNSHDFPT-JLIMGVALSA-N
XLogP1.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.79
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

(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 121237315
(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129440376
tert-butyl N-[(1S,4R)-3-[(4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 24807795
tert-butyl N-[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 167111093
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 138111729
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10999640
(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10658921
tert-butyl N-[(1R,2R,3S,4S)-3-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamate
CID 163395839
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82719747
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 39345397) is (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ZPMJBHUNSHDFPT-JLIMGVALSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h4-5,7-10H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 39345397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).