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

C23H35NO5 — CID 19697613

IUPACtert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)CC(NC(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)
InChIKeyNXGNMYGWFIDOJT-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.47
Rot. Bonds9

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

tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate (PubChem CID 19697613) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
PubChem CID19697613
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nametert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate
SMILESCC(C)(CCOCc1ccccc1)CC(NC(=O)OC(C)(C)C)C1CCOC1=O
InChIInChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26)
InChIKeyNXGNMYGWFIDOJT-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate (CID 19697613) is tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate is CC(C)(CCOCc1ccccc1)CC(NC(=O)OC(C)(C)C)C1CCOC1=O.
What is the InChIKey of tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
The InChIKey is NXGNMYGWFIDOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-22(2,3)29-21(26)24-19(18-11-13-28-20(18)25)15-23(4,5)12-14-27-16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate?
tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-dimethyl-1-(2-oxooxolan-3-yl)-5-phenylmethoxypentyl]carbamate is sourced from PubChem (CID 19697613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).