[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate

C20H24N2O4 — CID 174676558

IUPAC[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(2,26-19(21)23)17(14-16-6-4-3-5-7-16)11-8-15-9-12-18(13-10-15)22(24)25/h3-7,9-10,12-13,17H,8,11,14H2,1-2H3,(H2,21,23)
InChIKeyLQZHVXXTGRQBAX-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.26
Rot. Bonds8

About [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate

[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate (PubChem CID 174676558) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate.

Molecular Properties

Compound Name[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
PubChem CID174676558
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C20H24N2O4/c1-20(2,26-19(21)23)17(14-16-6-4-3-5-7-16)11-8-15-9-12-18(13-10-15)22(24)25/h3-7,9-10,12-13,17H,8,11,14H2,1-2H3,(H2,21,23)
InChIKeyLQZHVXXTGRQBAX-UHFFFAOYSA-N
XLogP4.26
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
tert-butyl (2S)-2-benzamido-3-hydroxy-5-(4-nitrophenyl)pentanoate
CID 101351636
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
[1-[carbamothioyl-[(1S)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 87874193
[1-[carbamothioyl-[(1R)-1-(4-nitrophenyl)ethyl]amino]-3-phenylpropyl] 2,2-dimethylpropanoate
CID 87874356
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
CID 149061818
2-acetyloxy-4-(4-nitrophenyl)butanoic acid
CID 21286801

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate?
The IUPAC name of [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate (CID 174676558) is [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate.
What is the SMILES notation for [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate?
The canonical SMILES for [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate is CC(C)(OC(N)=O)C(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate?
The InChIKey is LQZHVXXTGRQBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,26-19(21)23)17(14-16-6-4-3-5-7-16)11-8-15-9-12-18(13-10-15)22(24)25/h3-7,9-10,12-13,17H,8,11,14H2,1-2H3,(H2,21,23).
What are the key properties of [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate?
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate has a molecular weight of 356.42 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate is sourced from PubChem (CID 174676558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).