tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate

C23H35NO5 — CID 86752104

IUPACtert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-18(19-11-12-20(25)28-19)15-23(4,5)13-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySHVCAHVYMBQJCF-OALUTQOASA-N
MW405.54 g/mol
LogP4.61
Rot. Bonds9

About tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate

tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate (PubChem CID 86752104) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
PubChem CID86752104
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-18(19-11-12-20(25)28-19)15-23(4,5)13-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18-,19-/m0/s1
InChIKeySHVCAHVYMBQJCF-OALUTQOASA-N
XLogP4.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[(1S)-3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
CID 22882496
tert-butyl N-[(1S)-4-[hydroxy(diphenyl)silyl]-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
CID 71079575
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
tert-butyl N-[3-oxo-1-[4-(2-phenylmethoxyethyl)cyclohexyl]propyl]carbamate
CID 140644876
benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
CID 19863727
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-[1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 53216973
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
CID 68546548
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645
tert-butyl N-[(1R)-2-hydroxy-1-[(5S)-3-phenylmethoxy-4,5-dihydro-1,2-oxazol-5-yl]ethyl]carbamate
CID 24828327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate (CID 86752104) is tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate is CC(C)(CCOCc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate?
The InChIKey is SHVCAHVYMBQJCF-OALUTQOASA-N. The full InChI is InChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-18(19-11-12-20(25)28-19)15-23(4,5)13-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate?
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate is sourced from PubChem (CID 86752104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).