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

C17H29ClN2O3 — CID 120681380

IUPAC(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC1CCCCCC1
InChIInChI=1S/C17H28N2O3.ClH/c20-15(18-14-7-3-1-2-4-8-14)11-19-10-13-6-5-9-17(13,12-19)16(21)22;/h13-14H,1-12H2,(H,18,20)(H,21,22);1H/t13-,17+;/m0./s1
InChIKeyXGUVWBPQRVJVSY-OZIFAFRSSA-N
MW344.88 g/mol
LogP2.43
Rot. Bonds4

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

(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120681380) has the molecular formula C17H29ClN2O3 and a molecular weight of 344.88 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120681380
Molecular FormulaC17H29ClN2O3
Molecular Weight344.88 g/mol
Exact Mass344.19
IUPAC Name(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC1CCCCCC1
InChIInChI=1S/C17H28N2O3.ClH/c20-15(18-14-7-3-1-2-4-8-14)11-19-10-13-6-5-9-17(13,12-19)16(21)22;/h13-14H,1-12H2,(H,18,20)(H,21,22);1H/t13-,17+;/m0./s1
InChIKeyXGUVWBPQRVJVSY-OZIFAFRSSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[2-(cyclooctylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680563
(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
3-[2-(cyclohexylamino)-2-oxoethyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363389
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408
(3aS,6aR)-2-[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680990
(3aS,6aR)-2-[2-(4-bromoanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680102
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679971
(3aS,6aR)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680930
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
(3aS,6aR)-2-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681286

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120681380) is (3aS,6aR)-2-[2-(cycloheptylamino)-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-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1)NC1CCCCCC1.
What is the InChIKey of (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is XGUVWBPQRVJVSY-OZIFAFRSSA-N. The full InChI is InChI=1S/C17H28N2O3.ClH/c20-15(18-14-7-3-1-2-4-8-14)11-19-10-13-6-5-9-17(13,12-19)16(21)22;/h13-14H,1-12H2,(H,18,20)(H,21,22);1H/t13-,17+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120681380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).