(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid

C21H29NO6 — CID 69424184

IUPAC(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)O)C(c3ccc(OCCO)cc3)C[C@@H]2C1
InChIInChI=1S/C21H29NO6/c1-21(2,3)28-20(26)22-11-14-10-16(18(19(24)25)17(14)12-22)13-4-6-15(7-5-13)27-9-8-23/h4-7,14,16-18,23H,8-12H2,1-3H3,(H,24,25)/t14-,16?,17?,18?/m1/s1
InChIKeyHJNQCGZXHQJCTF-UWIAJVCOSA-N
MW391.46 g/mol
LogP2.73
Rot. Bonds5

About (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid

(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid (PubChem CID 69424184) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid.

Molecular Properties

Compound Name(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
PubChem CID69424184
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2C(C(=O)O)C(c3ccc(OCCO)cc3)C[C@@H]2C1
InChIInChI=1S/C21H29NO6/c1-21(2,3)28-20(26)22-11-14-10-16(18(19(24)25)17(14)12-22)13-4-6-15(7-5-13)27-9-8-23/h4-7,14,16-18,23H,8-12H2,1-3H3,(H,24,25)/t14-,16?,17?,18?/m1/s1
InChIKeyHJNQCGZXHQJCTF-UWIAJVCOSA-N
XLogP2.73
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3aS,4R,5S,6aS)-5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]phenyl]-4-[cyclopropyl-[(2,3-dimethylphenyl)methyl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 154229888
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 143189215
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
(3S,4S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51557047
(3S,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762112
4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 3312502
(3R,4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51421903
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
(4R)-4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 70890494
(3S,4R)-4-(4-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762166
tert-butyl (3S,4S)-4-(4-ethoxyphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566636

Frequently Asked Questions

What is the IUPAC name of (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid?
The IUPAC name of (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid (CID 69424184) is (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid.
What is the SMILES notation for (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid?
The canonical SMILES for (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC2C(C(=O)O)C(c3ccc(OCCO)cc3)C[C@@H]2C1.
What is the InChIKey of (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid?
The InChIKey is HJNQCGZXHQJCTF-UWIAJVCOSA-N. The full InChI is InChI=1S/C21H29NO6/c1-21(2,3)28-20(26)22-11-14-10-16(18(19(24)25)17(14)12-22)13-4-6-15(7-5-13)27-9-8-23/h4-7,14,16-18,23H,8-12H2,1-3H3,(H,24,25)/t14-,16?,17?,18?/m1/s1.
What are the key properties of (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid?
(6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid has a molecular weight of 391.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-[4-(2-hydroxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid is sourced from PubChem (CID 69424184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).