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

C16H24N4O4 — CID 97174207

IUPACtert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)18-11-12-7-4-5-10-19(12)14-13(20(22)23)8-6-9-17-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyCLJZQRCPANRXQQ-LBPRGKRZSA-N
MW336.39 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate (PubChem CID 97174207) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
PubChem CID97174207
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)18-11-12-7-4-5-10-19(12)14-13(20(22)23)8-6-9-17-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyCLJZQRCPANRXQQ-LBPRGKRZSA-N
XLogP2.87
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.87
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-[[(2R)-1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 97174530
tert-butyl N-[[(2S)-1-(5-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174193
tert-butyl N-[[(2R)-1-(3-methylpyrazin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97176839
2-[(2R)-2-(3-methylbutyl)piperidin-1-yl]-3-nitropyridine
CID 97014461
tert-butyl N-[[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]methyl]carbamate
CID 133397105
tert-butyl N-[[(2S)-1-(3-ethoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97177741
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
tert-butyl N-[[1-(3-methoxyquinoxalin-2-yl)piperidin-2-yl]methyl]carbamate
CID 71648495
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(5-methylquinazolin-4-yl)piperidin-2-yl]methyl]carbamate
CID 133397040
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate (CID 97174207) is tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
The InChIKey is CLJZQRCPANRXQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)18-11-12-7-4-5-10-19(12)14-13(20(22)23)8-6-9-17-14/h6,8-9,12H,4-5,7,10-11H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate has a molecular weight of 336.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).