tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate

C15H28N2O5 — CID 176653567

IUPACtert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
SMILESCC([N+](=O)[O-])C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O5/c1-12(17(20)21)15(6-5-11-18)7-9-16(10-8-15)13(19)22-14(2,3)4/h12,18H,5-11H2,1-4H3
InChIKeyQGDNJGOBRVNZGL-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate

tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate (PubChem CID 176653567) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
PubChem CID176653567
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nametert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate
SMILESCC([N+](=O)[O-])C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28N2O5/c1-12(17(20)21)15(6-5-11-18)7-9-16(10-8-15)13(19)22-14(2,3)4/h12,18H,5-11H2,1-4H3
InChIKeyQGDNJGOBRVNZGL-UHFFFAOYSA-N
XLogP2.44
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(1R)-1-aminoethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653558
tert-butyl 4-[1-[(2-chloroacetyl)amino]ethyl]-4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 176653560
tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
tert-butyl 4-[(2R)-5-hydroxypentan-2-yl]piperazine-1-carboxylate
CID 124907642
tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate (CID 176653567) is tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate is CC([N+](=O)[O-])C1(CCCO)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
The InChIKey is QGDNJGOBRVNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-12(17(20)21)15(6-5-11-18)7-9-16(10-8-15)13(19)22-14(2,3)4/h12,18H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate?
tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxypropyl)-4-(1-nitroethyl)piperidine-1-carboxylate is sourced from PubChem (CID 176653567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).