heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate

C20H29NO3 — CID 91695529

IUPACheptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-9-15-24-20(23)18-13-10-14-21(18)19(22)16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3
InChIKeyMLKXXNMBKBQJLZ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.73
Rot. Bonds9

About heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate

heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 91695529) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID91695529
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameheptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-9-15-24-20(23)18-13-10-14-21(18)19(22)16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3
InChIKeyMLKXXNMBKBQJLZ-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886

Frequently Asked Questions

What is the IUPAC name of heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate (CID 91695529) is heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate is CCCCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is MLKXXNMBKBQJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-5-9-15-24-20(23)18-13-10-14-21(18)19(22)16-17-11-7-6-8-12-17/h6-8,11-12,18H,2-5,9-10,13-16H2,1H3.
What are the key properties of heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).