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

C18H25NO3 — CID 91695537

IUPACpentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-3-7-13-22-18(21)16-11-8-12-19(16)17(20)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3
InChIKeyHTZALULWXUKBDX-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.95
Rot. Bonds7

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

pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate (PubChem CID 91695537) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
PubChem CID91695537
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namepentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-3-7-13-22-18(21)16-11-8-12-19(16)17(20)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3
InChIKeyHTZALULWXUKBDX-UHFFFAOYSA-N
XLogP2.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.95
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

heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
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 pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate (CID 91695537) is pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is HTZALULWXUKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-7-13-22-18(21)16-11-8-12-19(16)17(20)14-15-9-5-4-6-10-15/h4-6,9-10,16H,2-3,7-8,11-14H2,1H3.
What are the key properties of pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate?
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).