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

C15H22N4O4 — CID 97174530

IUPACtert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-10-11-6-5-9-18(11)13-12(19(21)22)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyLEJHTYMPAMVBRS-LLVKDONJSA-N
MW322.37 g/mol
LogP2.48
Rot. Bonds4

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

tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate (PubChem CID 97174530) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
PubChem CID97174530
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nametert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-10-11-6-5-9-18(11)13-12(19(21)22)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyLEJHTYMPAMVBRS-LLVKDONJSA-N
XLogP2.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl N-[[(2S)-1-[3-fluoro-6-nitro-2-(2-oxopropyl)phenyl]pyrrolidin-2-yl]methyl]carbamate
CID 158935948
tert-butyl N-[[(2R)-1-[2-fluoro-3-(2-fluorophenoxy)-6-nitrophenyl]pyrrolidin-2-yl]methyl]carbamate
CID 165374431
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
2-[(2R)-2-(3-methylbutyl)piperidin-1-yl]-3-nitropyridine
CID 97014461
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate (CID 97174530) is tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is LEJHTYMPAMVBRS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-10-11-6-5-9-18(11)13-12(19(21)22)7-4-8-16-13/h4,7-8,11H,5-6,9-10H2,1-3H3,(H,17,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).