(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one

C30H45NO3Si — CID 11785238

IUPAC(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H45NO3Si/c1-23(2)20-27(28(26-18-19-33-29(26)32)34-35(6,7)30(3,4)5)31(21-24-14-10-8-11-15-24)22-25-16-12-9-13-17-25/h8-17,23,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1
InChIKeyVBNWSZZKILVCEM-OZNIXHKMSA-N
MW495.78 g/mol
LogP7.06
Rot. Bonds11

About (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one

(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one (PubChem CID 11785238) has the molecular formula C30H45NO3Si and a molecular weight of 495.78 g/mol. Its IUPAC name is (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
PubChem CID11785238
Molecular FormulaC30H45NO3Si
Molecular Weight495.78 g/mol
Exact Mass495.32
IUPAC Name(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
SMILESCC(C)C[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H45NO3Si/c1-23(2)20-27(28(26-18-19-33-29(26)32)34-35(6,7)30(3,4)5)31(21-24-14-10-8-11-15-24)22-25-16-12-9-13-17-25/h8-17,23,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1
InChIKeyVBNWSZZKILVCEM-OZNIXHKMSA-N
XLogP7.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.78
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11154243
(3R)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxypropyl]oxolan-2-one
CID 11221468
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11280484
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11372457
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (3S,4R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 135032782
tert-butyl (2S,3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enyl-4-triethylsilyloxyhept-6-enoate
CID 135033432
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 139089453
(3S,4R,5S)-5-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-[fluoro(dimethyl)silyl]-3-propan-2-yloxolan-2-one
CID 15928556
tert-butyl (3R)-3-[(2S)-1-benzylpyrrolidin-2-yl]-3-methoxypropanoate
CID 11652660

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one?
The IUPAC name of (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one (CID 11785238) is (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one is CC(C)C[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CCOC1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one?
The InChIKey is VBNWSZZKILVCEM-OZNIXHKMSA-N. The full InChI is InChI=1S/C30H45NO3Si/c1-23(2)20-27(28(26-18-19-33-29(26)32)34-35(6,7)30(3,4)5)31(21-24-14-10-8-11-15-24)22-25-16-12-9-13-17-25/h8-17,23,26-28H,18-22H2,1-7H3/t26-,27+,28-/m1/s1.
What are the key properties of (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one?
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one has a molecular weight of 495.78 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one is sourced from PubChem (CID 11785238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).