2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate

C17H25NO4 — CID 168989612

IUPAC2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCC(C)C)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-5-18(17(19)20-10-12(2)3)13(4)8-14-6-7-15-16(9-14)22-11-21-15/h6-7,9,12-13H,5,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyRKGFCIUUBVXFBT-ZDUSSCGKSA-N
MW307.39 g/mol
LogP3.46
Rot. Bonds6

About 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate

2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate (PubChem CID 168989612) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
PubChem CID168989612
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OCC(C)C)[C@@H](C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO4/c1-5-18(17(19)20-10-12(2)3)13(4)8-14-6-7-15-16(9-14)22-11-21-15/h6-7,9,12-13H,5,8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyRKGFCIUUBVXFBT-ZDUSSCGKSA-N
XLogP3.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethoxy]-6-oxohexanoic acid
CID 168989348
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl (1,1-dioxothietan-3-yl) carbonate
CID 168989444
[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylcarbamoyl]oxymethyl piperidin-4-yl carbonate
CID 168989339
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyloxetane-3-carboxamide
CID 168989626
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(dimethylamino)-N-ethylpropanamide
CID 168989439
6-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylhexanamide
CID 168989675
2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylacetamide;butan-1-amine
CID 168989431
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
hydroxy N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamoperoxoate;4-hydroxybutanoic acid;yttrium
CID 168989614
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethyl-1-propan-2-ylazetidine-3-carboxamide
CID 168989406
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate (CID 168989612) is 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate is CCN(C(=O)OCC(C)C)[C@@H](C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate?
The InChIKey is RKGFCIUUBVXFBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-18(17(19)20-10-12(2)3)13(4)8-14-6-7-15-16(9-14)22-11-21-15/h6-7,9,12-13H,5,8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate?
2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate has a molecular weight of 307.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 168989612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).