hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate

C22H27NO3 — CID 91722290

IUPAChexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H27NO3/c1-2-3-4-7-16-26-22(25)20-14-9-15-23(20)21(24)19-13-8-11-17-10-5-6-12-18(17)19/h5-6,8,10-13,20H,2-4,7,9,14-16H2,1H3
InChIKeyCUBUCTYZABKAKX-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.57
Rot. Bonds7

About hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate

hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 91722290) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID91722290
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namehexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H27NO3/c1-2-3-4-7-16-26-22(25)20-14-9-15-23(20)21(24)19-13-8-11-17-10-5-6-12-18(17)19/h5-6,8,10-13,20H,2-4,7,9,14-16H2,1H3
InChIKeyCUBUCTYZABKAKX-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.57
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-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
butyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91736136
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
undecyl 1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 91724066
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate (CID 91722290) is hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is CUBUCTYZABKAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-3-4-7-16-26-22(25)20-14-9-15-23(20)21(24)19-13-8-11-17-10-5-6-12-18(17)19/h5-6,8,10-13,20H,2-4,7,9,14-16H2,1H3.
What are the key properties of hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate?
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91722290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).