ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate

C17H25NO4 — CID 54392650

IUPACethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
SMILESCCCCC[C@@H](CNC(=O)OCC)c1cccc2c1OCO2
InChIInChI=1S/C17H25NO4/c1-3-5-6-8-13(11-18-17(19)20-4-2)14-9-7-10-15-16(14)22-12-21-15/h7,9-10,13H,3-6,8,11-12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyVHTDNYLMENESSN-ZDUSSCGKSA-N
MW307.39 g/mol
LogP3.83
Rot. Bonds8

About ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate

ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate (PubChem CID 54392650) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
PubChem CID54392650
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate
SMILESCCCCC[C@@H](CNC(=O)OCC)c1cccc2c1OCO2
InChIInChI=1S/C17H25NO4/c1-3-5-6-8-13(11-18-17(19)20-4-2)14-9-7-10-15-16(14)22-12-21-15/h7,9-10,13H,3-6,8,11-12H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyVHTDNYLMENESSN-ZDUSSCGKSA-N
XLogP3.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.83
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

3-(1,3-benzodioxol-4-yl)octanoic acid
CID 54473866
1-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]-3-[4-(dimethylamino)-6-ethoxypyrimidin-5-yl]urea
CID 54373433
3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 15295098
(3R)-3-(1,3-benzodioxol-4-yl)-N-[2,6-di(propan-2-yl)phenyl]octanamide
CID 54260913
2-(1,3-benzodioxol-4-yl)octanamide;hydrochloride
CID 139684216
ethyl (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2-fluoropropanoate;hydrochloride
CID 171244023
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(2-hydroxyethyl)phenyl]octanamide
CID 139684161
N-[3-(1,3-benzodioxol-4-yl)-2,3-dihydroxypropyl]acetamide
CID 170831298
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
N-octan-2-yl-1,3-benzodioxole-4-carboxamide
CID 55859305
3-(1,3-benzodioxol-4-yl)-N-[2-tert-butyl-5-(3-hydroxypropyl)phenyl]octanamide
CID 139706326

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate?
The IUPAC name of ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate (CID 54392650) is ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate.
What is the SMILES notation for ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate?
The canonical SMILES for ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate is CCCCC[C@@H](CNC(=O)OCC)c1cccc2c1OCO2.
What is the InChIKey of ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate?
The InChIKey is VHTDNYLMENESSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-5-6-8-13(11-18-17(19)20-4-2)14-9-7-10-15-16(14)22-12-21-15/h7,9-10,13H,3-6,8,11-12H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate?
ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R)-2-(1,3-benzodioxol-4-yl)heptyl]carbamate is sourced from PubChem (CID 54392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).