trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid

C18H23NO5 — CID 142316980

IUPACtrans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
SMILESC=CCOc1ccc([C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-5-10-23-13-8-6-12(7-9-13)14-11-18(14,15(20)21)19-16(22)24-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,19,22)(H,20,21)/t14-,18+/m0/s1
InChIKeyWJXPVHDORVZCEP-KBXCAEBGSA-N
MW333.38 g/mol
LogP3.09
Rot. Bonds6

About trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid (PubChem CID 142316980) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
PubChem CID142316980
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nametrans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
SMILESC=CCOc1ccc([C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H23NO5/c1-5-10-23-13-8-6-12(7-9-13)14-11-18(14,15(20)21)19-16(22)24-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,19,22)(H,20,21)/t14-,18+/m0/s1
InChIKeyWJXPVHDORVZCEP-KBXCAEBGSA-N
XLogP3.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 163698686
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid (CID 142316980) is trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid is C=CCOc1ccc([C@@H]2C[C@]2(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is WJXPVHDORVZCEP-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-10-23-13-8-6-12(7-9-13)14-11-18(14,15(20)21)19-16(22)24-17(2,3)4/h5-9,14H,1,10-11H2,2-4H3,(H,19,22)(H,20,21)/t14-,18+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142316980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).