tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate

C16H27NO5 — CID 87490293

IUPACtert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
SMILESCC(CCC=O)CC(NC(=O)OC(C)(C)C)[C@H]1CCC(=O)O1
InChIInChI=1S/C16H27NO5/c1-11(6-5-9-18)10-12(13-7-8-14(19)21-13)17-15(20)22-16(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,17,20)/t11?,12?,13-/m1/s1
InChIKeyFFFDGNPBSDIKDZ-WXRRBKDZSA-N
MW313.39 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate

tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate (PubChem CID 87490293) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
PubChem CID87490293
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
SMILESCC(CCC=O)CC(NC(=O)OC(C)(C)C)[C@H]1CCC(=O)O1
InChIInChI=1S/C16H27NO5/c1-11(6-5-9-18)10-12(13-7-8-14(19)21-13)17-15(20)22-16(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,17,20)/t11?,12?,13-/m1/s1
InChIKeyFFFDGNPBSDIKDZ-WXRRBKDZSA-N
XLogP2.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
CID 68546548
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
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-[(1S)-3-methyl-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate;tert-butyl N-[(1S)-3-methyl-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]butyl]carbamate
CID 158711010
tert-butyl N-[(1S)-3,3-dimethyl-1-[(2S)-5-oxooxolan-2-yl]-5-phenylmethoxypentyl]carbamate
CID 86752104
tert-butyl N-[(1S)-1-[(2S)-5-oxooxolan-2-yl]-2-[3-(pyridin-4-ylmethylidene)cyclohexyl]ethyl]carbamate
CID 70072321
tert-butyl N-[(1S)-3-methyl-1-[(2S,4S)-4-methyl-5-oxo-4-prop-2-enyloxolan-2-yl]butyl]carbamate
CID 58730359
tert-butyl N-[(1S)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 70070742
tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 22874089
tert-butyl N-[1-(oxolan-2-yl)propyl]carbamate
CID 90885725
tert-butyl N-[(1S,3S)-3-(bromomethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-ethyl-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate;tert-butyl N-[(1S,3S)-3-(hydroxymethyl)-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 160610468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate (CID 87490293) is tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate is CC(CCC=O)CC(NC(=O)OC(C)(C)C)[C@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate?
The InChIKey is FFFDGNPBSDIKDZ-WXRRBKDZSA-N. The full InChI is InChI=1S/C16H27NO5/c1-11(6-5-9-18)10-12(13-7-8-14(19)21-13)17-15(20)22-16(2,3)4/h9,11-13H,5-8,10H2,1-4H3,(H,17,20)/t11?,12?,13-/m1/s1.
What are the key properties of tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate?
tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate has a molecular weight of 313.39 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate is sourced from PubChem (CID 87490293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).