(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide

C10H11ClN2O3 — CID 93257523

IUPAC(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
SMILESNC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H11ClN2O3/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H2,13,14)/t7-/m0/s1
InChIKeyBHDWXQFKJUCZKI-ZETCQYMHSA-N
MW242.66 g/mol
LogP0.94
Rot. Bonds3

About (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide

(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide (PubChem CID 93257523) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
PubChem CID93257523
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
SMILESNC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C10H11ClN2O3/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H2,13,14)/t7-/m0/s1
InChIKeyBHDWXQFKJUCZKI-ZETCQYMHSA-N
XLogP0.94
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide (CID 93257523) is (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide is NC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide?
The InChIKey is BHDWXQFKJUCZKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-6-1-5(7(12)3-9(13)14)2-8-10(6)16-4-15-8/h1-2,7H,3-4,12H2,(H2,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide?
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide has a molecular weight of 242.66 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 93257523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).