cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate

C16H22N2O4 — CID 174498668

IUPACcyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1ccc([N+](=O)[O-])cc1)C(=O)OC1CC1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)17(15(19)22-14-8-9-14)11-10-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyRTJQHXKJZKCJHZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.54
Rot. Bonds5

About cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate

cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate (PubChem CID 174498668) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Namecyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
PubChem CID174498668
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namecyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate
SMILESCC(C)(C)N(CCc1ccc([N+](=O)[O-])cc1)C(=O)OC1CC1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)17(15(19)22-14-8-9-14)11-10-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3
InChIKeyRTJQHXKJZKCJHZ-UHFFFAOYSA-N
XLogP3.54
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

ethyl N-tert-butyl-N-[(4-nitrophenyl)methyl]carbamate
CID 140568387
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
acetamide;cyclopentyl 3-(4-nitrophenyl)propanoate;ethane
CID 143322097
2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
CID 162367907
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
(4-nitrophenyl) N-tert-butyl-N-[2-(1,3-thiazol-4-yl)ethyl]carbamate
CID 91147770
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
N-chloro-N-methyl-2-(4-nitrophenyl)ethanamine
CID 142452006
piperidin-4-yl N-[(4-nitrophenyl)methyl]-N-prop-2-enylcarbamate
CID 90729462
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzamide
CID 78853764

Frequently Asked Questions

What is the IUPAC name of cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate (CID 174498668) is cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate is CC(C)(C)N(CCc1ccc([N+](=O)[O-])cc1)C(=O)OC1CC1.
What is the InChIKey of cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is RTJQHXKJZKCJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)17(15(19)22-14-8-9-14)11-10-12-4-6-13(7-5-12)18(20)21/h4-7,14H,8-11H2,1-3H3.
What are the key properties of cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate?
cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl N-tert-butyl-N-[2-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 174498668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).