N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide

C31H30ClNO3 — CID 54136714

IUPACN-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
SMILESO=C(CCl)N(Cc1ccccc1)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30ClNO3/c32-21-30(35)33(22-25-13-5-1-6-14-25)23-29(34)24-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29,34H,21-24H2/t29-/m0/s1
InChIKeyNYFSNRMVPJYUKM-LJAQVGFWSA-N
MW500.04 g/mol
LogP5.62
Rot. Bonds11

About N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide

N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide (PubChem CID 54136714) has the molecular formula C31H30ClNO3 and a molecular weight of 500.04 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
PubChem CID54136714
Molecular FormulaC31H30ClNO3
Molecular Weight500.04 g/mol
Exact Mass499.19
IUPAC NameN-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide
SMILESO=C(CCl)N(Cc1ccccc1)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30ClNO3/c32-21-30(35)33(22-25-13-5-1-6-14-25)23-29(34)24-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29,34H,21-24H2/t29-/m0/s1
InChIKeyNYFSNRMVPJYUKM-LJAQVGFWSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-[(3R)-3-hydroxy-4-methoxy-2-phenylbutyl]acetamide
CID 67123181
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
tert-butyl N-[1-[benzyl-(2-chloroacetyl)amino]propan-2-yl]carbamate
CID 175047776
ethyl 2-hydroxy-3-trityloxypropanoate
CID 139757366
N-benzyl-2-chloro-N-(2-cyclohexa-1,3-dien-1-yl-3-hydroxy-4-propoxybutyl)acetamide
CID 67113834
(2S)-4-amino-1-trityloxybutan-2-ol
CID 11393893
3-hydroxy-4-methyl-5-trityloxypentan-2-one
CID 13129941
(5S)-5-hydroxy-3-oxo-6-trityloxyhexanoate
CID 18642974
1-trityloxyoctadecan-2-ol
CID 10436974
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
N-benzyl-2-chloro-N-(cyclobutylmethyl)acetamide
CID 166403801
N,N,N',N'-tetrabenzyl-2,5-dihydroxyhexanediamide
CID 57055872

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide?
The IUPAC name of N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide (CID 54136714) is N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide is O=C(CCl)N(Cc1ccccc1)C[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide?
The InChIKey is NYFSNRMVPJYUKM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30ClNO3/c32-21-30(35)33(22-25-13-5-1-6-14-25)23-29(34)24-36-31(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,29,34H,21-24H2/t29-/m0/s1.
What are the key properties of N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide?
N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide has a molecular weight of 500.04 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-[(2S)-2-hydroxy-3-trityloxypropyl]acetamide is sourced from PubChem (CID 54136714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).