trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid

C13H21NO4 — CID 89387866

IUPACtrans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)CCC)C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-7-12(3,4)18-11(17)14-13(10(15)16)8-9(13)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,16)/t9-,13-/m0/s1
InChIKeyNFJIAABSYXCOBW-ZANVPECISA-N
MW255.31 g/mol
LogP2.32
Rot. Bonds6

About trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 89387866) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid
PubChem CID89387866
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametrans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)CCC)C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-7-12(3,4)18-11(17)14-13(10(15)16)8-9(13)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,16)/t9-,13-/m0/s1
InChIKeyNFJIAABSYXCOBW-ZANVPECISA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
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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Related Compounds

trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
CID 159128312
CID 159128312
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
CID 162342071

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid (CID 89387866) is trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid is C=C[C@H]1C[C@@]1(NC(=O)OC(C)(C)CCC)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is NFJIAABSYXCOBW-ZANVPECISA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-7-12(3,4)18-11(17)14-13(10(15)16)8-9(13)6-2/h6,9H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,16)/t9-,13-/m0/s1.
What are the key properties of trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-ethenyl-1-(2-methylpentan-2-yloxycarbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89387866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).