[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate

C12H13N5O4 — CID 90281054

IUPAC[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
SMILESN#Cc1cncc([N+](=O)[O-])c1[C@@]1(OC(N)=O)CCCNC1
InChIInChI=1S/C12H13N5O4/c13-4-8-5-16-6-9(17(19)20)10(8)12(21-11(14)18)2-1-3-15-7-12/h5-6,15H,1-3,7H2,(H2,14,18)/t12-/m1/s1
InChIKeyRHAMVOMAMONIJT-GFCCVEGCSA-N
MW291.27 g/mol
LogP0.54
Rot. Bonds3

About [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate

[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate (PubChem CID 90281054) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
PubChem CID90281054
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate
SMILESN#Cc1cncc([N+](=O)[O-])c1[C@@]1(OC(N)=O)CCCNC1
InChIInChI=1S/C12H13N5O4/c13-4-8-5-16-6-9(17(19)20)10(8)12(21-11(14)18)2-1-3-15-7-12/h5-6,15H,1-3,7H2,(H2,14,18)/t12-/m1/s1
InChIKeyRHAMVOMAMONIJT-GFCCVEGCSA-N
XLogP0.54
TPSA144.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate (CID 90281054) is [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate is N#Cc1cncc([N+](=O)[O-])c1[C@@]1(OC(N)=O)CCCNC1.
What is the InChIKey of [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
The InChIKey is RHAMVOMAMONIJT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-4-8-5-16-6-9(17(19)20)10(8)12(21-11(14)18)2-1-3-15-7-12/h5-6,15H,1-3,7H2,(H2,14,18)/t12-/m1/s1.
What are the key properties of [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate?
[(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate has a molecular weight of 291.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-cyano-5-nitro-4-pyridinyl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90281054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).