tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20N4O4 — CID 175930356

IUPACtert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-7-17(9-10)11-4-5-12(15-8-11)18(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyLAGKIULNKYZQEV-JTQLQIEISA-N
MW308.34 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 175930356) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID175930356
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-7-17(9-10)11-4-5-12(15-8-11)18(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,19)/t10-/m0/s1
InChIKeyLAGKIULNKYZQEV-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'}

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Related Compounds

tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 86594866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate (CID 175930356) is tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is LAGKIULNKYZQEV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)16-10-6-7-17(9-10)11-4-5-12(15-8-11)18(20)21/h4-5,8,10H,6-7,9H2,1-3H3,(H,16,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(6-nitro-3-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-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 175930356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).