tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate

C21H31N3O5 — CID 31862789

IUPACtert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CCCCCC1
InChIInChI=1S/C21H31N3O5/c1-20(2,3)29-19(26)23-21(12-6-4-5-7-13-21)15-22-18(25)14-16-8-10-17(11-9-16)24(27)28/h8-11H,4-7,12-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyAKTPEVDYHAXKDW-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate (PubChem CID 31862789) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
PubChem CID31862789
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CCCCCC1
InChIInChI=1S/C21H31N3O5/c1-20(2,3)29-19(26)23-21(12-6-4-5-7-13-21)15-22-18(25)14-16-8-10-17(11-9-16)24(27)28/h8-11H,4-7,12-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyAKTPEVDYHAXKDW-UHFFFAOYSA-N
XLogP3.87
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.87
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

tert-butyl N-[1-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862587
tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31863487
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 120888033
1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369467
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032
tert-butyl N-[1-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55967344
tert-butyl N-[1-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 55638839
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
5-[[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methylamino]methyl]furan-2-carboxylic acid
CID 107243225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate (CID 31862789) is tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)Cc2ccc([N+](=O)[O-])cc2)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate?
The InChIKey is AKTPEVDYHAXKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-20(2,3)29-19(26)23-21(12-6-4-5-7-13-21)15-22-18(25)14-16-8-10-17(11-9-16)24(27)28/h8-11H,4-7,12-15H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 31862789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).