benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate

C13H16ClNO5 — CID 71773534

IUPACbenzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(O)(O)C(=O)CCl
InChIInChI=1S/C13H16ClNO5/c1-9(13(18,19)11(16)7-14)15-12(17)20-8-10-5-3-2-4-6-10/h2-6,9,18-19H,7-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXHTTTWLZYWZDSH-VIFPVBQESA-N
MW301.73 g/mol
LogP0.79
Rot. Bonds6

About benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate (PubChem CID 71773534) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
PubChem CID71773534
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Namebenzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(O)(O)C(=O)CCl
InChIInChI=1S/C13H16ClNO5/c1-9(13(18,19)11(16)7-14)15-12(17)20-8-10-5-3-2-4-6-10/h2-6,9,18-19H,7-8H2,1H3,(H,15,17)/t9-/m0/s1
InChIKeyXHTTTWLZYWZDSH-VIFPVBQESA-N
XLogP0.79
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
5-chloro-3-[[2-methyl-4-oxo-5-(phenylmethoxycarbonylamino)hexanoyl]amino]-4-oxopentanoic acid
CID 159422022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate (CID 71773534) is benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(O)(O)C(=O)CCl.
What is the InChIKey of benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate?
The InChIKey is XHTTTWLZYWZDSH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-9(13(18,19)11(16)7-14)15-12(17)20-8-10-5-3-2-4-6-10/h2-6,9,18-19H,7-8H2,1H3,(H,15,17)/t9-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate has a molecular weight of 301.73 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-chloro-3,3-dihydroxy-4-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).