methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate

C16H19NO5 — CID 169024438

IUPACmethyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
SMILESCOC(=O)CC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-21-15(19)9-14(18)12-7-8-13(12)17-16(20)22-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyAKSRRVDTXAPAJJ-QWHCGFSZSA-N
MW305.33 g/mol
LogP1.82
Rot. Bonds6

About methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate

methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate (PubChem CID 169024438) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
PubChem CID169024438
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namemethyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
SMILESCOC(=O)CC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-21-15(19)9-14(18)12-7-8-13(12)17-16(20)22-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyAKSRRVDTXAPAJJ-QWHCGFSZSA-N
XLogP1.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024435
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The IUPAC name of methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate (CID 169024438) is methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate.
What is the SMILES notation for methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The canonical SMILES for methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate is COC(=O)CC(=O)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The InChIKey is AKSRRVDTXAPAJJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-15(19)9-14(18)12-7-8-13(12)17-16(20)22-10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate has a molecular weight of 305.33 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate is sourced from PubChem (CID 169024438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).