(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

C21H26N2O3 — CID 10089498

IUPAC(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C21H26N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,14-15,18-19H,3-4,7-13H2/t18-,19-/m0/s1
InChIKeyVAGWIGXOAMJJED-OALUTQOASA-N
MW354.45 g/mol
LogP1.97
Rot. Bonds4

About (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (PubChem CID 10089498) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
PubChem CID10089498
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
InChIInChI=1S/C21H26N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,14-15,18-19H,3-4,7-13H2/t18-,19-/m0/s1
InChIKeyVAGWIGXOAMJJED-OALUTQOASA-N
XLogP1.97
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Z-321
CID 9798234
N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine
CID 3081017
(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 10044551
(S)-1-[(R)-3-(2-Indan-2-yl-acetyl)-thiazolidine-4-carbonyl]-pyrrolidine-2-carbaldehyde
CID 10406969
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
CID 10020162
2-Indan-2-yl-1-[(R)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-ethanone
CID 10064965
1-((S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-2-((R)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 10088633
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
CID 10382642
(S)-1-[(S)-1-(2-Indan-2-yl-acetyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 10428014
2-Indan-2-yl-1-[(S)-2-(pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-ethanone
CID 10449078
1-((S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-2-((S)-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 10449942
(S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbaldehyde
CID 14673303

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde (CID 10089498) is (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1.
What is the InChIKey of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
The InChIKey is VAGWIGXOAMJJED-OALUTQOASA-N. The full InChI is InChI=1S/C21H26N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,14-15,18-19H,3-4,7-13H2/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde has a molecular weight of 354.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 10089498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).