benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate

C13H16ClNO5 — CID 139815139

IUPACbenzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate
SMILESO=C(CCl)NCC(O)COC(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO5/c14-6-12(17)15-7-11(16)9-20-13(18)19-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17)
InChIKeyUWXMICAFTPVRBH-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.06
Rot. Bonds7

About benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate

benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate (PubChem CID 139815139) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate.

Molecular Properties

Compound Namebenzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate
PubChem CID139815139
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Namebenzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate
SMILESO=C(CCl)NCC(O)COC(=O)OCc1ccccc1
InChIInChI=1S/C13H16ClNO5/c14-6-12(17)15-7-11(16)9-20-13(18)19-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17)
InChIKeyUWXMICAFTPVRBH-UHFFFAOYSA-N
XLogP1.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
2-chloro-N-[(2R)-2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]acetamide
CID 124560470
benzyl 2-hydroxydodecyl carbonate
CID 139815173
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
N-(3-chloro-2-hydroxypropyl)-2-phenylacetamide
CID 131843314
benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
CID 22891815
N-(2,3-dihydroxypropyl)-2-phenylmethoxyacetamide
CID 66177316
benzyl 2-chloroacetate
CID 8786
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(2R)-1-(2-chloroethylamino)-3-phenylmethoxypropan-2-ol
CID 171477760

Frequently Asked Questions

What is the IUPAC name of benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate?
The IUPAC name of benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate (CID 139815139) is benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate.
What is the SMILES notation for benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate?
The canonical SMILES for benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate is O=C(CCl)NCC(O)COC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate?
The InChIKey is UWXMICAFTPVRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c14-6-12(17)15-7-11(16)9-20-13(18)19-8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,17).
What are the key properties of benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate?
benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate has a molecular weight of 301.73 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [3-[(2-chloroacetyl)amino]-2-hydroxypropyl] carbonate is sourced from PubChem (CID 139815139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).