tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate

C14H21ClN2O3 — CID 10590385

IUPACtert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(O)CCl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-11(12(18)9-15)8-10-4-6-16-7-5-10/h4-7,11-12,18H,8-9H2,1-3H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyWHBKGJUEWLOAGG-PXYINDEMSA-N
MW300.79 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate (PubChem CID 10590385) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
PubChem CID10590385
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nametert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(O)CCl
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-11(12(18)9-15)8-10-4-6-16-7-5-10/h4-7,11-12,18H,8-9H2,1-3H3,(H,17,19)/t11-,12?/m0/s1
InChIKeyWHBKGJUEWLOAGG-PXYINDEMSA-N
XLogP2.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3R)-4-chloro-3-hydroxy-1-thiophen-2-ylbutan-2-yl]carbamate
CID 70308526
tert-butyl N-[(2R,3S)-1,4-dichloro-3-hydroxybutan-2-yl]carbamate
CID 11368909
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamate
CID 86726248
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-dipyridin-4-ylhexan-2-yl]carbamate
CID 70090197
tert-butyl N-[(2S,3S)-4-chloro-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate
CID 102353213
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2R,3R)-3-hydroxy-4-imidazol-1-yl-1-phenylbutan-2-yl]carbamate
CID 66703721
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate (CID 10590385) is tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(O)CCl.
What is the InChIKey of tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate?
The InChIKey is WHBKGJUEWLOAGG-PXYINDEMSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17-11(12(18)9-15)8-10-4-6-16-7-5-10/h4-7,11-12,18H,8-9H2,1-3H3,(H,17,19)/t11-,12?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate has a molecular weight of 300.79 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate is sourced from PubChem (CID 10590385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).