(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H23FN2O3 — CID 122008510

IUPAC(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCc2cc(F)ccc21)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c20-14-6-7-15-12(9-14)3-1-5-16(15)21-18(25)22-10-13-4-2-8-19(13,11-22)17(23)24/h6-7,9,13,16H,1-5,8,10-11H2,(H,21,25)(H,23,24)/t13-,16?,19+/m0/s1
InChIKeyPVRQSSUSZLUZQQ-SDFDQKQISA-N
MW346.40 g/mol
LogP3.10
Rot. Bonds2

About (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122008510) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122008510
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(NC1CCCc2cc(F)ccc21)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c20-14-6-7-15-12(9-14)3-1-5-16(15)21-18(25)22-10-13-4-2-8-19(13,11-22)17(23)24/h6-7,9,13,16H,1-5,8,10-11H2,(H,21,25)(H,23,24)/t13-,16?,19+/m0/s1
InChIKeyPVRQSSUSZLUZQQ-SDFDQKQISA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(2-oxo-1-phenylpiperidin-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002296
(3aS,6aR)-2-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002838
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085155
(3aS,6aR)-2-[[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122012929
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005442
(3aS,6aR)-2-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679937
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092028
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122008510) is (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(NC1CCCc2cc(F)ccc21)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is PVRQSSUSZLUZQQ-SDFDQKQISA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-14-6-7-15-12(9-14)3-1-5-16(15)21-18(25)22-10-13-4-2-8-19(13,11-22)17(23)24/h6-7,9,13,16H,1-5,8,10-11H2,(H,21,25)(H,23,24)/t13-,16?,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122008510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).