[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate

C19H29NO5 — CID 102156455

IUPAC[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
SMILESCCCCCC[C@@](CO)(COC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-3-4-5-9-12-19(14-21,15-25-16(2)22)20-18(23)24-13-17-10-7-6-8-11-17/h6-8,10-11,21H,3-5,9,12-15H2,1-2H3,(H,20,23)/t19-/m1/s1
InChIKeyXTCVGJZGJBJZBV-LJQANCHMSA-N
MW351.44 g/mol
LogP3.18
Rot. Bonds11

About [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate

[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate (PubChem CID 102156455) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
PubChem CID102156455
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate
SMILESCCCCCC[C@@](CO)(COC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO5/c1-3-4-5-9-12-19(14-21,15-25-16(2)22)20-18(23)24-13-17-10-7-6-8-11-17/h6-8,10-11,21H,3-5,9,12-15H2,1-2H3,(H,20,23)/t19-/m1/s1
InChIKeyXTCVGJZGJBJZBV-LJQANCHMSA-N
XLogP3.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octanoic acid
CID 102156457
benzyl acetate;dodecane
CID 138609592
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
benzyl N-(1-cyano-1-hydroxyhexyl)carbamate
CID 142640819
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
benzyl acetate;butyl acetate
CID 158391193
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
benzyl acetate
CID 8785
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate?
The IUPAC name of [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate (CID 102156455) is [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate.
What is the SMILES notation for [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate?
The canonical SMILES for [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate is CCCCCC[C@@](CO)(COC(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate?
The InChIKey is XTCVGJZGJBJZBV-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-4-5-9-12-19(14-21,15-25-16(2)22)20-18(23)24-13-17-10-7-6-8-11-17/h6-8,10-11,21H,3-5,9,12-15H2,1-2H3,(H,20,23)/t19-/m1/s1.
What are the key properties of [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate?
[(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate has a molecular weight of 351.44 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)octyl] acetate is sourced from PubChem (CID 102156455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).