methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate

C16H20N4O4 — CID 11473028

IUPACmethyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate
SMILESCOC(=O)C[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1CCN=[N+]=[N-]
InChIInChI=1S/C16H20N4O4/c1-23-14(21)10-16(9-13(16)7-8-18-20-17)19-15(22)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyCIOHFOFSBGOVOQ-CJNGLKHVSA-N
MW332.36 g/mol
LogP2.93
Rot. Bonds8

About methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate

methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate (PubChem CID 11473028) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate
PubChem CID11473028
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate
SMILESCOC(=O)C[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1CCN=[N+]=[N-]
InChIInChI=1S/C16H20N4O4/c1-23-14(21)10-16(9-13(16)7-8-18-20-17)19-15(22)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,19,22)/t13-,16+/m1/s1
InChIKeyCIOHFOFSBGOVOQ-CJNGLKHVSA-N
XLogP2.93
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate
CID 72975144
tert-butyl N-[(1S,2S)-2-(2-azidoethyl)-1-(hydroxymethyl)cyclopropyl]carbamate
CID 134860102
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
1-(phenylmethoxycarbonylamino)-4-propylcyclohexane-1-carboxylic acid
CID 103663689
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 170898020
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate?
The IUPAC name of methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate (CID 11473028) is methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate?
The canonical SMILES for methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate is COC(=O)C[C@@]1(NC(=O)OCc2ccccc2)C[C@H]1CCN=[N+]=[N-].
What is the InChIKey of methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate?
The InChIKey is CIOHFOFSBGOVOQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-23-14(21)10-16(9-13(16)7-8-18-20-17)19-15(22)24-11-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,19,22)/t13-,16+/m1/s1.
What are the key properties of methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate?
methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate has a molecular weight of 332.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2R)-2-(2-azidoethyl)-1-(phenylmethoxycarbonylamino)cyclopropyl]acetate is sourced from PubChem (CID 11473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).