(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

C18H22ClNO5 — CID 97116487

IUPAC(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C18H22ClNO5/c1-2-18(17(22)23)4-3-5-20(11-18)16(21)9-12-8-14-15(10-13(12)19)25-7-6-24-14/h8,10H,2-7,9,11H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyNYWAIXWXYBNQTC-GOSISDBHSA-N
MW367.83 g/mol
LogP2.76
Rot. Bonds4

About (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid

(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid (PubChem CID 97116487) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
PubChem CID97116487
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C1
InChIInChI=1S/C18H22ClNO5/c1-2-18(17(22)23)4-3-5-20(11-18)16(21)9-12-8-14-15(10-13(12)19)25-7-6-24-14/h8,10H,2-7,9,11H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyNYWAIXWXYBNQTC-GOSISDBHSA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-(2-chlorophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134129
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(4R,5S)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164690189
3-ethyl-1-[2-(2-hydroxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 80722620
8-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
CID 72849932
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)ethanone
CID 135111394
(3R)-3-ethyl-1-(2-methylsulfanylacetyl)piperidine-3-carboxylic acid
CID 95017438
1-[2-(3-bromophenyl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134622
(3R)-3-ethyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 97113303
(3R)-3-ethyl-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 97132227
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
3-ethyl-1-propanoylpyrrolidine-3-carboxylic acid
CID 63146724
3-ethyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134611

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid (CID 97116487) is (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)Cc2cc3c(cc2Cl)OCCO3)C1.
What is the InChIKey of (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is NYWAIXWXYBNQTC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-2-18(17(22)23)4-3-5-20(11-18)16(21)9-12-8-14-15(10-13(12)19)25-7-6-24-14/h8,10H,2-7,9,11H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid?
(3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 97116487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).