tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate

C16H27NO4 — CID 68546548

IUPACtert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
SMILESC=CC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C16H27NO4/c1-6-7-11(2)10-12(13-8-9-14(18)20-13)17-15(19)21-16(3,4)5/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m0/s1
InChIKeyICIFWMBVCILVHZ-AVGNSLFASA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate

tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate (PubChem CID 68546548) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
PubChem CID68546548
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate
SMILESC=CC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1
InChIInChI=1S/C16H27NO4/c1-6-7-11(2)10-12(13-8-9-14(18)20-13)17-15(19)21-16(3,4)5/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m0/s1
InChIKeyICIFWMBVCILVHZ-AVGNSLFASA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-methyl-6-oxo-1-[(2R)-5-oxooxolan-2-yl]hexyl]carbamate
CID 87490293
tert-butyl N-[(1R)-1-[(2S)-5-oxooxolan-2-yl]-2-phenylmethoxyethyl]carbamate
CID 10246340
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 10448866
(5R)-5-[(2S)-pent-4-en-2-yl]oxolan-2-one
CID 135037990
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)-4-[hydroxy(diphenyl)silyl]-4-methyl-1-[(2S)-5-oxooxolan-2-yl]pentyl]carbamate
CID 71079575
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-[(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)-2-[3-[hydroxy(pyridin-3-yl)methyl]cyclohexyl]-1-[(2S)-5-oxooxolan-2-yl]ethyl]carbamate
CID 70070742
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
tert-butyl N-[1-(oxolan-2-yl)propyl]carbamate
CID 90885725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate (CID 68546548) is tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate is C=CC[C@H](C)C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate?
The InChIKey is ICIFWMBVCILVHZ-AVGNSLFASA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-7-11(2)10-12(13-8-9-14(18)20-13)17-15(19)21-16(3,4)5/h6,11-13H,1,7-10H2,2-5H3,(H,17,19)/t11-,12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate?
tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S)-3-methyl-1-[(2S)-5-oxooxolan-2-yl]hex-5-enyl]carbamate is sourced from PubChem (CID 68546548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).