methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate

C17H24N2O4 — CID 141387120

IUPACmethyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N)(C(CC(C)(C)c2ccccc2)[N+](=O)[O-])C1
InChIInChI=1S/C17H24N2O4/c1-16(2,13-7-5-4-6-8-13)11-14(19(21)22)17(18)9-12(10-17)15(20)23-3/h4-8,12,14H,9-11,18H2,1-3H3
InChIKeyOCPLVYPZVSDVAL-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.28
Rot. Bonds6

About methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate

methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate (PubChem CID 141387120) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate
PubChem CID141387120
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N)(C(CC(C)(C)c2ccccc2)[N+](=O)[O-])C1
InChIInChI=1S/C17H24N2O4/c1-16(2,13-7-5-4-6-8-13)11-14(19(21)22)17(18)9-12(10-17)15(20)23-3/h4-8,12,14H,9-11,18H2,1-3H3
InChIKeyOCPLVYPZVSDVAL-UHFFFAOYSA-N
XLogP2.28
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
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

methyl 3-(1-acetamido-3-methyl-3-phenylbutyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]cyclobutane-1-carboxylate
CID 141387126
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
methyl (2S)-2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 43786736
N-[(2R)-4-methyl-4-phenylpentan-2-yl]cyclopropanecarboxamide
CID 95376601
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932
(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
[(2S)-4-methyl-1-oxo-4-phenylpentan-2-yl] carbamate
CID 87659192
(2-methyl-2-phenylpropyl) hydrogen carbonate
CID 150979314
1-benzyl-3-(2-methyl-2-phenylpropyl)urea
CID 38887064
2,4,6,8-tetramethyl-2,8-diphenylnonan-5-one
CID 150218147
9-amino-N-(2-methyl-2-phenylpropyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985617
(2S)-2-amino-N-(2-methyl-2-phenylpropyl)pentanamide
CID 93398886

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate (CID 141387120) is methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate is COC(=O)C1CC(N)(C(CC(C)(C)c2ccccc2)[N+](=O)[O-])C1.
What is the InChIKey of methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate?
The InChIKey is OCPLVYPZVSDVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,13-7-5-4-6-8-13)11-14(19(21)22)17(18)9-12(10-17)15(20)23-3/h4-8,12,14H,9-11,18H2,1-3H3.
What are the key properties of methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate?
methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(3-methyl-1-nitro-3-phenylbutyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 141387120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).