tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate

C18H27N3O4 — CID 142287320

IUPACtert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
SMILESCN(CCC1CC(Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(22)20(4)10-9-13-11-14(12-13)19-15-7-5-6-8-16(15)21(23)24/h5-8,13-14,19H,9-12H2,1-4H3
InChIKeyQMLNFBKYBLONHP-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate

tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate (PubChem CID 142287320) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
PubChem CID142287320
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate
SMILESCN(CCC1CC(Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(22)20(4)10-9-13-11-14(12-13)19-15-7-5-6-8-16(15)21(23)24/h5-8,13-14,19H,9-12H2,1-4H3
InChIKeyQMLNFBKYBLONHP-UHFFFAOYSA-N
XLogP4.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.04
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

tert-butyl N-[2-[3-(3-chloro-2-nitroanilino)cyclobutyl]ethyl]-N-methylcarbamate;molecular hydrogen
CID 142287357
tert-butyl N-[2-[3-(2-amino-3-chloroanilino)cyclobutyl]ethyl]-N-methylcarbamate
CID 142287375
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
tert-butyl N-(2-nitrophenyl)-N-[(2-nitrophenyl)carbamoyl]carbamate
CID 10644787
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
tert-butyl N-methyl-N-[[2-(oxolan-3-ylamino)phenyl]methyl]carbamate
CID 103892825
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate (CID 142287320) is tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate is CN(CCC1CC(Nc2ccccc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate?
The InChIKey is QMLNFBKYBLONHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(22)20(4)10-9-13-11-14(12-13)19-15-7-5-6-8-16(15)21(23)24/h5-8,13-14,19H,9-12H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[3-(2-nitroanilino)cyclobutyl]ethyl]carbamate is sourced from PubChem (CID 142287320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).