methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H23NO4 — CID 172862637

IUPACmethyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)OC(C)(C)C)C1=CCCC1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-14(4,11(16)18-5)10-8-6-7-9-10/h8H,6-7,9H2,1-5H3,(H,15,17)/t14-/m0/s1
InChIKeyZOFREJWMKSKXKA-AWEZNQCLSA-N
MW269.34 g/mol
LogP2.55
Rot. Bonds3

About methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 172862637) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID172862637
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@](C)(NC(=O)OC(C)(C)C)C1=CCCC1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-14(4,11(16)18-5)10-8-6-7-9-10/h8H,6-7,9H2,1-5H3,(H,15,17)/t14-/m0/s1
InChIKeyZOFREJWMKSKXKA-AWEZNQCLSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-[2-(cyclopenten-1-yl)-2-oxoethyl]carbamate
CID 71146356
tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
CID 170129188
tert-butyl N-[2-(cyclopenten-1-yl)-2-hydroxyethyl]carbamate
CID 71146355
tert-butyl N-[2-(1,2,3,6-tetrahydropyridin-4-yl)propan-2-yl]carbamate
CID 117275063
2-(cyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
CID 163511434
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
dimethyl 2-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 142256779
tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate
CID 102181956
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
tert-butyl N-[2-[2-(cyclohexen-1-yl)ethylamino]ethyl]carbamate
CID 112688701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 172862637) is methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@](C)(NC(=O)OC(C)(C)C)C1=CCCC1.
What is the InChIKey of methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZOFREJWMKSKXKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-14(4,11(16)18-5)10-8-6-7-9-10/h8H,6-7,9H2,1-5H3,(H,15,17)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 269.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopenten-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 172862637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).