2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid

C12H19NO5 — CID 70318268

IUPAC2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
SMILESC=CC1CC1(NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-7-6-12(7,8(14)9(15)16)13-10(17)18-11(2,3)4/h5,7-8,14H,1,6H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyIAFIYNHIJXMKSJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.90
Rot. Bonds4

About 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid

2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid (PubChem CID 70318268) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
PubChem CID70318268
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
SMILESC=CC1CC1(NC(=O)OC(C)(C)C)C(O)C(=O)O
InChIInChI=1S/C12H19NO5/c1-5-7-6-12(7,8(14)9(15)16)13-10(17)18-11(2,3)4/h5,7-8,14H,1,6H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyIAFIYNHIJXMKSJ-UHFFFAOYSA-N
XLogP0.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
1-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]but-3-enyl N-benzylcarbamate
CID 155622729
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
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
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylcyclopentane-1-carboxylic acid
CID 67113604
(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 130420470

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid (CID 70318268) is 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid is C=CC1CC1(NC(=O)OC(C)(C)C)C(O)C(=O)O.
What is the InChIKey of 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid?
The InChIKey is IAFIYNHIJXMKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-7-6-12(7,8(14)9(15)16)13-10(17)18-11(2,3)4/h5,7-8,14H,1,6H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid?
2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid has a molecular weight of 257.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid is sourced from PubChem (CID 70318268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).