hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate

C11H19NO4 — CID 69343254

IUPAChexyl N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESCCCCCCOC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-7-16-11(14)12-9-6-8-15-10(9)13/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyBNHINCWMJKHFKW-VIFPVBQESA-N
MW229.28 g/mol
LogP1.61
Rot. Bonds6

About hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate

hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate (PubChem CID 69343254) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[(3S)-2-oxooxolan-3-yl]carbamate
PubChem CID69343254
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namehexyl N-[(3S)-2-oxooxolan-3-yl]carbamate
SMILESCCCCCCOC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C11H19NO4/c1-2-3-4-5-7-16-11(14)12-9-6-8-15-10(9)13/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyBNHINCWMJKHFKW-VIFPVBQESA-N
XLogP1.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl-N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]-carbamate
CID 73294500
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-((3R)-2-oxooxolan-3-yl)carbamate
CID 688319
tert-Butyl (tetrahydro-2-oxo-3-furanyl)carbamate
CID 3297380
Furan-3-carbamic acid, tetrahydro-5,5-dimethyl-2-oxo-, ethyl ester
CID 53715
l-Norvaline, n-butoxycarbonyl-, ethyl ester
CID 91725972
l-Alanine, N-ethoxycarbonyl-, pentyl ester
CID 6422307
l-Alanine, N-ethoxycarbonyl-, hexyl ester
CID 6422309
l-Alanine, N-ethoxycarbonyl-, heptyl ester
CID 6422310
l-Alanine, N-ethoxycarbonyl-, octyl ester
CID 6422311
l-Alanine, N-ethoxycarbonyl-, nonyl ester
CID 6422312
l-Alanine, N-butoxycarbonyl-, pentyl ester
CID 6423172

Frequently Asked Questions

What is the IUPAC name of hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate?
The IUPAC name of hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate (CID 69343254) is hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate.
What is the SMILES notation for hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate?
The canonical SMILES for hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate is CCCCCCOC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate?
The InChIKey is BNHINCWMJKHFKW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-3-4-5-7-16-11(14)12-9-6-8-15-10(9)13/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1.
What are the key properties of hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate?
hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(3S)-2-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 69343254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).