ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C16H22N2O5 — CID 110349297

IUPACethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N2O5/c1-4-21-16(20)18-14(10(2)3)15(19)17-8-11-5-6-12-13(7-11)23-9-22-12/h5-7,10,14H,4,8-9H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyQRODCUKXNIHODR-AWEZNQCLSA-N
MW322.36 g/mol
LogP1.80
Rot. Bonds6

About ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 110349297) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID110349297
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H22N2O5/c1-4-21-16(20)18-14(10(2)3)15(19)17-8-11-5-6-12-13(7-11)23-9-22-12/h5-7,10,14H,4,8-9H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyQRODCUKXNIHODR-AWEZNQCLSA-N
XLogP1.80
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2088469
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 26006198
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 110349297) is ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)NCc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QRODCUKXNIHODR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-21-16(20)18-14(10(2)3)15(19)17-8-11-5-6-12-13(7-11)23-9-22-12/h5-7,10,14H,4,8-9H2,1-3H3,(H,17,19)(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 110349297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).