tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate

C19H26N4O4 — CID 133397149

IUPACtert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O4/c1-13-6-5-9-22(17(13)12-21-18(24)27-19(2,3)4)15-8-7-14(11-20)10-16(15)23(25)26/h7-8,10,13,17H,5-6,9,12H2,1-4H3,(H,21,24)
InChIKeyRXSZRLKXOPTFLX-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate (PubChem CID 133397149) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
PubChem CID133397149
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nametert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate
SMILESCC1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O4/c1-13-6-5-9-22(17(13)12-21-18(24)27-19(2,3)4)15-8-7-14(11-20)10-16(15)23(25)26/h7-8,10,13,17H,5-6,9,12H2,1-4H3,(H,21,24)
InChIKeyRXSZRLKXOPTFLX-UHFFFAOYSA-N
XLogP3.60
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
tert-butyl N-[2-(4-cyano-2-nitroanilino)ethyl]carbamate
CID 103628265
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[[3-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidin-2-yl]methyl]carbamate
CID 133397126
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
4-[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-3-nitrobenzonitrile
CID 133486516
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
tert-butyl N-[[(2S)-1-(4-cyano-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174201
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate (CID 133397149) is tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate is CC1CCCN(c2ccc(C#N)cc2[N+](=O)[O-])C1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate?
The InChIKey is RXSZRLKXOPTFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13-6-5-9-22(17(13)12-21-18(24)27-19(2,3)4)15-8-7-14(11-20)10-16(15)23(25)26/h7-8,10,13,17H,5-6,9,12H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate has a molecular weight of 374.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-cyano-2-nitrophenyl)-3-methylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133397149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).