(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde

C23H35NO2 — CID 15712745

IUPAC(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)C(CCCCCCCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H35NO2/c1-19(2)22(23(26)24-17-11-15-21(24)18-25)16-10-5-3-4-7-12-20-13-8-6-9-14-20/h6,8-9,13-14,18-19,21-22H,3-5,7,10-12,15-17H2,1-2H3/t21-,22?/m0/s1
InChIKeyBTNMJDQEDHGCJM-HMTLIYDFSA-N
MW357.54 g/mol
LogP5.03
Rot. Bonds11

About (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde

(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde (PubChem CID 15712745) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
PubChem CID15712745
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)C(CCCCCCCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C23H35NO2/c1-19(2)22(23(26)24-17-11-15-21(24)18-25)16-10-5-3-4-7-12-20-13-8-6-9-14-20/h6,8-9,13-14,18-19,21-22H,3-5,7,10-12,15-17H2,1-2H3/t21-,22?/m0/s1
InChIKeyBTNMJDQEDHGCJM-HMTLIYDFSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine
CID 3081017
3,3-dimethyl-1-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 9798841
3,3-dimethyl-1-[(2S)-2-(4-phenylbutanoyl)pyrrolidin-1-yl]butane-1,2-dione
CID 9858678
1-[(2S)-2-[5,5-bis(4-fluorophenyl)pentanoyl]pyrrolidin-1-yl]-3,3-dimethylpentane-1,2-dione
CID 10205387
3-Benzyl-1-cyclohexylpyrrolidin-2-one
CID 11673314
(S)-1-[(S)-1-(2-Indan-2-yl-acetyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbaldehyde
CID 10089498
1-cyclohexyl-2-[(2S)-2-(5-phenylpentanoyl)pyrrolidin-1-yl]ethane-1,2-dione
CID 9976376
(2S)-1-[(2S)-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 10044551
2-phenyl-N,N-di(propan-2-yl)butanamide
CID 3747942
(S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carbaldehyde
CID 14673303
1-[(S)-1-(4-Phenyl-butyryl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbaldehyde
CID 44344421
1-((2R,5S)-2-tert-butyl-5-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-4-phenylbutan-1-one
CID 44419193

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde (CID 15712745) is (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde is CC(C)C(CCCCCCCc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde?
The InChIKey is BTNMJDQEDHGCJM-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H35NO2/c1-19(2)22(23(26)24-17-11-15-21(24)18-25)16-10-5-3-4-7-12-20-13-8-6-9-14-20/h6,8-9,13-14,18-19,21-22H,3-5,7,10-12,15-17H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde?
(2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde has a molecular weight of 357.54 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(9-phenyl-2-propan-2-ylnonanoyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 15712745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).