(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C19H26ClFN2O3 — CID 120681529

IUPAC(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C19H25FN2O3.ClH/c1-2-22(10-14-5-3-7-16(20)9-14)17(23)12-21-11-15-6-4-8-19(15,13-21)18(24)25;/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3,(H,24,25);1H/t15-,19+;/m0./s1
InChIKeyUWIUOPIRYINPNU-WRRDZZDISA-N
MW384.88 g/mol
LogP2.78
Rot. Bonds6

About (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681529) has the molecular formula C19H26ClFN2O3 and a molecular weight of 384.88 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681529
Molecular FormulaC19H26ClFN2O3
Molecular Weight384.88 g/mol
Exact Mass384.16
IUPAC Name(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl
InChIInChI=1S/C19H25FN2O3.ClH/c1-2-22(10-14-5-3-7-16(20)9-14)17(23)12-21-11-15-6-4-8-19(15,13-21)18(24)25;/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3,(H,24,25);1H/t15-,19+;/m0./s1
InChIKeyUWIUOPIRYINPNU-WRRDZZDISA-N
XLogP2.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[2-(2,5-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681148
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 60585129
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 51189981
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915
(3aS,6aR)-2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680239
(3aS,7aS)-2-[(3-pyridin-4-ylphenyl)methyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
CID 167876285
3-cyclopentyl-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 38162216
tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 52682416
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681529) is (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is CCN(Cc1cccc(F)c1)C(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.Cl.
What is the InChIKey of (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is UWIUOPIRYINPNU-WRRDZZDISA-N. The full InChI is InChI=1S/C19H25FN2O3.ClH/c1-2-22(10-14-5-3-7-16(20)9-14)17(23)12-21-11-15-6-4-8-19(15,13-21)18(24)25;/h3,5,7,9,15H,2,4,6,8,10-13H2,1H3,(H,24,25);1H/t15-,19+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 384.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).