2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C21H29N3O4 — CID 69145912

IUPAC2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)O)CC2C1)c1ccccc1)C1CCOC1
InChIInChI=1S/C21H29N3O4/c25-20(16-7-9-28-14-16)22-19(15-4-2-1-3-5-15)6-8-23-10-17-12-24(21(26)27)13-18(17)11-23/h1-5,16-19H,6-14H2,(H,22,25)(H,26,27)/t16?,17?,18?,19-/m0/s1
InChIKeyZIPXFLQVXXKFKW-LFVBFMBRSA-N
MW387.48 g/mol
LogP1.81
Rot. Bonds6

About 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 69145912) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID69145912
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(N[C@@H](CCN1CC2CN(C(=O)O)CC2C1)c1ccccc1)C1CCOC1
InChIInChI=1S/C21H29N3O4/c25-20(16-7-9-28-14-16)22-19(15-4-2-1-3-5-15)6-8-23-10-17-12-24(21(26)27)13-18(17)11-23/h1-5,16-19H,6-14H2,(H,22,25)(H,26,27)/t16?,17?,18?,19-/m0/s1
InChIKeyZIPXFLQVXXKFKW-LFVBFMBRSA-N
XLogP1.81
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 69149212
N-[3-[(3aS)-5-(thiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90698648
N-[3-[(3aS)-5-(2,3,6-trichlorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91270068
N-[3-[(3aS)-5-[2-(dimethylamino)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 90742547
N-[3-[(3aS)-5-(4-cyanobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91161605
N-[3-[(3aS)-5-(quinoxaline-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 11714218
N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91565684
N-[3-[(3aS)-5-(3,5-diethyl-1,2-oxazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 69365036
[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] N-(2,6-dimethylphenyl)carbamate
CID 69148678
methyl 2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-carboxylate
CID 69149337
N-[3-[(3aS)-5-(4-chloro-1-ethylpyrazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
CID 91503671
[2,5-dimethyl-4-[[2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]furan-3-yl] methyl carbonate
CID 69149614

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 69145912) is 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is O=C(N[C@@H](CCN1CC2CN(C(=O)O)CC2C1)c1ccccc1)C1CCOC1.
What is the InChIKey of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is ZIPXFLQVXXKFKW-LFVBFMBRSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-20(16-7-9-28-14-16)22-19(15-4-2-1-3-5-15)6-8-23-10-17-12-24(21(26)27)13-18(17)11-23/h1-5,16-19H,6-14H2,(H,22,25)(H,26,27)/t16?,17?,18?,19-/m0/s1.
What are the key properties of 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 69145912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).