N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide

C14H19NO3 — CID 35071968

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-9(15-13(16)14(2,3)4)10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyUGRDZWPGGOLMKQ-VIFPVBQESA-N
MW249.31 g/mol
LogP2.64
Rot. Bonds2

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide (PubChem CID 35071968) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
PubChem CID35071968
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-9(15-13(16)14(2,3)4)10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyUGRDZWPGGOLMKQ-VIFPVBQESA-N
XLogP2.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 38290576
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbut-2-enamide
CID 113220566
3-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99821538
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide (CID 35071968) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide?
The InChIKey is UGRDZWPGGOLMKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(15-13(16)14(2,3)4)10-5-6-11-12(7-10)18-8-17-11/h5-7,9H,8H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide has a molecular weight of 249.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 35071968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).