tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate

C16H23N3O4 — CID 124584950

IUPACtert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)17-12-7-6-10-18(11-12)13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyNGEVAZIADBQPGZ-GFCCVEGCSA-N
MW321.38 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate (PubChem CID 124584950) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
PubChem CID124584950
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)17-12-7-6-10-18(11-12)13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1
InChIKeyNGEVAZIADBQPGZ-GFCCVEGCSA-N
XLogP3.09
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.09
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-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
CID 140648978
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 158222237
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-nitroquinolin-6-yl]boronic acid
CID 174068181
tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
CID 175263698
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate (CID 124584950) is tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate?
The InChIKey is NGEVAZIADBQPGZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)17-12-7-6-10-18(11-12)13-8-4-5-9-14(13)19(21)22/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H,17,20)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 124584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).