tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate

C18H25N3O5 — CID 55736035

IUPACtert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-12-5-6-13(11-15(12)21(24)25)16(22)20-9-7-14(8-10-20)19-17(23)26-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,19,23)
InChIKeyHHXUIKAPHSQSLG-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate (PubChem CID 55736035) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
PubChem CID55736035
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H25N3O5/c1-12-5-6-13(11-15(12)21(24)25)16(22)20-9-7-14(8-10-20)19-17(23)26-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,19,23)
InChIKeyHHXUIKAPHSQSLG-UHFFFAOYSA-N
XLogP3.03
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.03
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

[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119646891
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992
tert-butyl N-[1-[3-(benzylsulfamoyl)-4-methylbenzoyl]piperidin-4-yl]carbamate
CID 55736695
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
CID 158069506
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate (CID 55736035) is tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate is Cc1ccc(C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate?
The InChIKey is HHXUIKAPHSQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-5-6-13(11-15(12)21(24)25)16(22)20-9-7-14(8-10-20)19-17(23)26-18(2,3)4/h5-6,11,14H,7-10H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 55736035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).