hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate

C37H71NO4 — CID 67229555

IUPAChexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H]1NCCC1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(40)36-34(31-32-38-36)42-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33H2,1-2H3/t34?,36-/m0/s1
InChIKeyFVGZTZKXTQWZEE-XTNWEWJCSA-N
MW593.98 g/mol
LogP10.77
Rot. Bonds31

About hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate

hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate (PubChem CID 67229555) has the molecular formula C37H71NO4 and a molecular weight of 593.98 g/mol. Its IUPAC name is hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate
PubChem CID67229555
Molecular FormulaC37H71NO4
Molecular Weight593.98 g/mol
Exact Mass593.54
IUPAC Namehexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)[C@H]1NCCC1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(40)36-34(31-32-38-36)42-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33H2,1-2H3/t34?,36-/m0/s1
InChIKeyFVGZTZKXTQWZEE-XTNWEWJCSA-N
XLogP10.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.98
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-aminopiperidin-4-yl) nonanoate
CID 166978005
1-O-heptadecyl 6-O-(2-methylcyclohexyl) hexanedioate
CID 91713389
heptyl pyrrolidine-2-carboxylate
CID 14777077
octyl (2R)-piperidine-2-carboxylate
CID 11096763
hexyl azocane-2-carboxylate
CID 114239843
pentyl 4-methylpiperidine-2-carboxylate
CID 114425079
cyclopropyl decanoate
CID 154321154
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466
octyl decanoate
CID 175814959

Frequently Asked Questions

What is the IUPAC name of hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate (CID 67229555) is hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)[C@H]1NCCC1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate?
The InChIKey is FVGZTZKXTQWZEE-XTNWEWJCSA-N. The full InChI is InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-37(40)36-34(31-32-38-36)42-35(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38H,3-33H2,1-2H3/t34?,36-/m0/s1.
What are the key properties of hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate?
hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate has a molecular weight of 593.98 g/mol, XLogP of 10.77, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl (2S)-3-hexadecanoyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 67229555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).