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

C16H17N3O5 — CID 169024435

IUPACmethyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-15(21)13(19-17)14(20)11-7-8-12(11)18-16(22)24-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyGFAXRLHVLDYSCY-NEPJUHHUSA-N
MW331.33 g/mol
LogP1.10
Rot. Bonds6

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

methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate (PubChem CID 169024435) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
PubChem CID169024435
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namemethyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O5/c1-23-15(21)13(19-17)14(20)11-7-8-12(11)18-16(22)24-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyGFAXRLHVLDYSCY-NEPJUHHUSA-N
XLogP1.10
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
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-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-(6-hydroxy-2-bicyclo[3.3.1]nonanyl)carbamate
CID 68556132
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The IUPAC name of methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate (CID 169024435) is methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate.
What is the SMILES notation for methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The canonical SMILES for methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate is COC(=O)C(=[N+]=[N-])C(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
The InChIKey is GFAXRLHVLDYSCY-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-15(21)13(19-17)14(20)11-7-8-12(11)18-16(22)24-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,18,22)/t11-,12+/m1/s1.
What are the key properties of methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate?
methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate has a molecular weight of 331.33 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate is sourced from PubChem (CID 169024435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).