(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one

C28H37NO4 — CID 101216584

IUPAC(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H37NO4/c1-2-3-4-5-6-13-18-25(21-32-20-24-16-11-8-12-17-24)27(30)29-26(22-33-28(29)31)19-23-14-9-7-10-15-23/h7-12,14-17,25-26H,2-6,13,18-22H2,1H3/t25-,26+/m1/s1
InChIKeyMWIREASHAVNUAE-FTJBHMTQSA-N
MW451.61 g/mol
LogP6.16
Rot. Bonds14

About (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one (PubChem CID 101216584) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one
PubChem CID101216584
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one
SMILESCCCCCCCC[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H37NO4/c1-2-3-4-5-6-13-18-25(21-32-20-24-16-11-8-12-17-24)27(30)29-26(22-33-28(29)31)19-23-14-9-7-10-15-23/h7-12,14-17,25-26H,2-6,13,18-22H2,1H3/t25-,26+/m1/s1
InChIKeyMWIREASHAVNUAE-FTJBHMTQSA-N
XLogP6.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, [1-[[(3S,4S)-1-(cyclopentylcarbonyl)-4-phenyl-3-pyrrolidinyl]methyl]-4-piperidinyl]ethyl-, phenylmethyl ester
CID 490017
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490016
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one (CID 101216584) is (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one is CCCCCCCC[C@H](COCc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one?
The InChIKey is MWIREASHAVNUAE-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H37NO4/c1-2-3-4-5-6-13-18-25(21-32-20-24-16-11-8-12-17-24)27(30)29-26(22-33-28(29)31)19-23-14-9-7-10-15-23/h7-12,14-17,25-26H,2-6,13,18-22H2,1H3/t25-,26+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one has a molecular weight of 451.61 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-2-(phenylmethoxymethyl)decanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 101216584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).