(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H28N2O5 — CID 122006370

IUPAC(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC2CCOC2)c1
InChIInChI=1S/C21H28N2O5/c1-14-4-5-15(18(9-14)28-17-6-8-27-12-17)10-22-20(26)23-11-16-3-2-7-21(16,13-23)19(24)25/h4-5,9,16-17H,2-3,6-8,10-13H2,1H3,(H,22,26)(H,24,25)/t16-,17?,21+/m0/s1
InChIKeyNEBDLWBMOGENOI-DSSITSQDSA-N
MW388.46 g/mol
LogP2.56
Rot. Bonds5

About (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122006370) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122006370
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC2CCOC2)c1
InChIInChI=1S/C21H28N2O5/c1-14-4-5-15(18(9-14)28-17-6-8-27-12-17)10-22-20(26)23-11-16-3-2-7-21(16,13-23)19(24)25/h4-5,9,16-17H,2-3,6-8,10-13H2,1H3,(H,22,26)(H,24,25)/t16-,17?,21+/m0/s1
InChIKeyNEBDLWBMOGENOI-DSSITSQDSA-N
XLogP2.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139
(3aS,6aR)-2-[[2-(oxolan-3-yloxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086739
N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]prop-2-enamide
CID 166406216
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
2-(methylamino)-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]acetamide;hydrochloride
CID 119812658
trans-(1R,2R)-2-amino-N-[[4-methyl-2-[(3S)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 125146337
cis-(1R,2S)-2-amino-N-[[4-methyl-2-[(3R)-oxolan-3-yl]oxyphenyl]methyl]cyclopentane-1-carboxamide
CID 124697565
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]pentanamide;hydrochloride
CID 119340205
2-amino-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]-2-phenylacetamide;hydrochloride
CID 119340201
3-[2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylamino]-2-oxoethyl]benzoic acid
CID 120551363
2-amino-3-methoxy-N-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methyl]propanamide
CID 120992488

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122006370) is (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1ccc(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(OC2CCOC2)c1.
What is the InChIKey of (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is NEBDLWBMOGENOI-DSSITSQDSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-14-4-5-15(18(9-14)28-17-6-8-27-12-17)10-22-20(26)23-11-16-3-2-7-21(16,13-23)19(24)25/h4-5,9,16-17H,2-3,6-8,10-13H2,1H3,(H,22,26)(H,24,25)/t16-,17?,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[4-methyl-2-(oxolan-3-yloxy)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122006370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).