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

C12H14ClNO4 — CID 61150233

IUPACethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-2-16-11(15)5-9(14)7-3-8(13)12-10(4-7)17-6-18-12/h3-4,9H,2,5-6,14H2,1H3/t9-/m0/s1
InChIKeyNZLDJXBZZRCPBD-VIFPVBQESA-N
MW271.70 g/mol
LogP2.02
Rot. Bonds4

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

ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate (PubChem CID 61150233) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
PubChem CID61150233
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Nameethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H14ClNO4/c1-2-16-11(15)5-9(14)7-3-8(13)12-10(4-7)17-6-18-12/h3-4,9H,2,5-6,14H2,1H3/t9-/m0/s1
InChIKeyNZLDJXBZZRCPBD-VIFPVBQESA-N
XLogP2.02
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
CID 21205578
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate (CID 61150233) is ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate is CCOC(=O)C[C@H](N)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
The InChIKey is NZLDJXBZZRCPBD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-2-16-11(15)5-9(14)7-3-8(13)12-10(4-7)17-6-18-12/h3-4,9H,2,5-6,14H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate?
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate has a molecular weight of 271.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 61150233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).