tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate

C14H22N2O3 — CID 164578067

IUPACtert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](O)c1cccnc1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-9-5-7-12(17)11-6-4-8-15-10-11/h4,6,8,10,12,17H,5,7,9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyYLHKNGHXSJLBSW-LBPRGKRZSA-N
MW266.34 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate

tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate (PubChem CID 164578067) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
PubChem CID164578067
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC[C@H](O)c1cccnc1
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-9-5-7-12(17)11-6-4-8-15-10-11/h4,6,8,10,12,17H,5,7,9H2,1-3H3,(H,16,18)/t12-/m0/s1
InChIKeyYLHKNGHXSJLBSW-LBPRGKRZSA-N
XLogP2.42
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-hydroxy-3-[3-(2-pyridin-3-ylethynyl)phenyl]propyl]carbamate
CID 140653254
tert-butyl N-[2-(1-pyridin-3-ylethylamino)pentyl]carbamate
CID 107253837
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 165093627
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
CID 26601141
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[2-[6-(trifluoromethyl)-3-pyridinyl]acetyl]amino]ethyl]carbamate
CID 162379714
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
CID 158154704
tert-butyl N-[4-[methyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]carbamate
CID 86907873

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate (CID 164578067) is tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate is CC(C)(C)OC(=O)NCCC[C@H](O)c1cccnc1.
What is the InChIKey of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate?
The InChIKey is YLHKNGHXSJLBSW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-9-5-7-12(17)11-6-4-8-15-10-11/h4,6,8,10,12,17H,5,7,9H2,1-3H3,(H,16,18)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate?
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate has a molecular weight of 266.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate is sourced from PubChem (CID 164578067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).