tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate

C15H22N4O4 — CID 97174007

IUPACtert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-11-5-4-8-18(10-11)13-7-6-12(9-16-13)19(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyHAMQZIMEWMRWSD-LLVKDONJSA-N
MW322.37 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 97174007) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
PubChem CID97174007
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nametert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-11-5-4-8-18(10-11)13-7-6-12(9-16-13)19(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyHAMQZIMEWMRWSD-LLVKDONJSA-N
XLogP2.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.48
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-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate (CID 97174007) is tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is HAMQZIMEWMRWSD-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-11-5-4-8-18(10-11)13-7-6-12(9-16-13)19(21)22/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 97174007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).