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

C15H22N4O4 — CID 97174632

IUPACtert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-8-11-6-7-18(10-11)13-5-4-12(9-16-13)19(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyASQXCQPQNRKVDQ-LLVKDONJSA-N
MW322.37 g/mol
LogP2.34
Rot. Bonds4

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

tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 97174632) 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)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID97174632
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nametert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-8-11-6-7-18(10-11)13-5-4-12(9-16-13)19(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,17,20)/t11-/m1/s1
InChIKeyASQXCQPQNRKVDQ-LLVKDONJSA-N
XLogP2.34
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 ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate (CID 97174632) is tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ASQXCQPQNRKVDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)17-8-11-6-7-18(10-11)13-5-4-12(9-16-13)19(21)22/h4-5,9,11H,6-8,10H2,1-3H3,(H,17,20)/t11-/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 322.37 g/mol, XLogP of 2.34, 4 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)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).