methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate

C12H14N2O5 — CID 71203985

IUPACmethyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
SMILESCOC(=O)N[C@@]1(c2cccc([N+](=O)[O-])c2)C[C@H]1CO
InChIInChI=1S/C12H14N2O5/c1-19-11(16)13-12(6-9(12)7-15)8-3-2-4-10(5-8)14(17)18/h2-5,9,15H,6-7H2,1H3,(H,13,16)/t9-,12+/m0/s1
InChIKeyKXMHHLYKRLMFIG-JOYOIKCWSA-N
MW266.25 g/mol
LogP1.16
Rot. Bonds4

About methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate

methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate (PubChem CID 71203985) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
PubChem CID71203985
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
SMILESCOC(=O)N[C@@]1(c2cccc([N+](=O)[O-])c2)C[C@H]1CO
InChIInChI=1S/C12H14N2O5/c1-19-11(16)13-12(6-9(12)7-15)8-3-2-4-10(5-8)14(17)18/h2-5,9,15H,6-7H2,1H3,(H,13,16)/t9-,12+/m0/s1
InChIKeyKXMHHLYKRLMFIG-JOYOIKCWSA-N
XLogP1.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-methyl-2-(3-nitrophenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 134935763
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
ethyl 2-[3-fluoro-1-(3-nitrophenyl)cyclobutyl]acetate
CID 164869402
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N-(4-methylpiperidin-4-yl)-2-(3-nitrophenyl)acetamide
CID 114696422
2-[3-(3-nitrophenyl)oxetan-3-yl]acetohydrazide
CID 139349935
N,N-dimethyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 43075598
tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
CID 118483831
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate (CID 71203985) is methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate is COC(=O)N[C@@]1(c2cccc([N+](=O)[O-])c2)C[C@H]1CO.
What is the InChIKey of methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate?
The InChIKey is KXMHHLYKRLMFIG-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-19-11(16)13-12(6-9(12)7-15)8-3-2-4-10(5-8)14(17)18/h2-5,9,15H,6-7H2,1H3,(H,13,16)/t9-,12+/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate?
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate has a molecular weight of 266.25 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 71203985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).