tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20N4O4 — CID 53255702

IUPACtert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-8-17(9-10)12-11(18(20)21)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyIUXNCGRUHMYCFX-JTQLQIEISA-N
MW308.34 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 53255702) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID53255702
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-8-17(9-10)12-11(18(20)21)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyIUXNCGRUHMYCFX-JTQLQIEISA-N
XLogP2.09
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.09
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'}

Analyze tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-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 tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate (CID 53255702) is tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is IUXNCGRUHMYCFX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-8-17(9-10)12-11(18(20)21)5-4-7-15-12/h4-5,7,10H,6,8-9H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 308.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 53255702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).