7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide

C12H14ClNO4 — CID 34834045

IUPAC7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(5-16-2)14-12(15)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyYTBANQIBHPOLGM-ZETCQYMHSA-N
MW271.70 g/mol
LogP1.83
Rot. Bonds4

About 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 34834045) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID34834045
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide
SMILESCOC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-7(5-16-2)14-12(15)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyYTBANQIBHPOLGM-ZETCQYMHSA-N
XLogP1.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-N-(6-methylheptan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 46515788
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
7-chloro-N-[(2R)-1-(furan-2-yl)propan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 51938287
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
4-amino-3,5-dichloro-N-(1-methoxypropan-2-yl)benzamide
CID 82787029
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
7-chloro-N-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 83032162
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
methyl 3-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 103879196
3,5-dichloro-N-[(2R)-1-methoxypropan-2-yl]benzamide
CID 30481549
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide (CID 34834045) is 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide is COC[C@H](C)NC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YTBANQIBHPOLGM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-7(5-16-2)14-12(15)8-3-9(13)11-10(4-8)17-6-18-11/h3-4,7H,5-6H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 271.70 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(2S)-1-methoxypropan-2-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 34834045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).