benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate

C16H18N2O3 — CID 86630532

IUPACbenzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-12(15(19)14-7-9-17-10-8-14)18-16(20)21-11-13-5-3-2-4-6-13/h2-10,12,15,19H,11H2,1H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyXDZJUZQPSUXHJH-WFASDCNBSA-N
MW286.33 g/mol
LogP2.43
Rot. Bonds5

About benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate (PubChem CID 86630532) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
PubChem CID86630532
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namebenzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-12(15(19)14-7-9-17-10-8-14)18-16(20)21-11-13-5-3-2-4-6-13/h2-10,12,15,19H,11H2,1H3,(H,18,20)/t12-,15-/m0/s1
InChIKeyXDZJUZQPSUXHJH-WFASDCNBSA-N
XLogP2.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[cyano(pyridin-4-yl)methyl]carbamate
CID 133060919
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(1R,2S)-1-(3-chloro-4-fluorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 86630551
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-[(1S,2S)-1-hydroxy-1-(2-methyltetrazol-5-yl)propan-2-yl]carbamate
CID 59135198
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate (CID 86630532) is benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)[C@H](O)c1ccncc1.
What is the InChIKey of benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate?
The InChIKey is XDZJUZQPSUXHJH-WFASDCNBSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(15(19)14-7-9-17-10-8-14)18-16(20)21-11-13-5-3-2-4-6-13/h2-10,12,15,19H,11H2,1H3,(H,18,20)/t12-,15-/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate has a molecular weight of 286.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 86630532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).