[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate

C33H63NO4 — CID 174210659

IUPAC[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-15-17-19-21-25-33(37)38-29-30-23-22-28-34(30)32(36)27-26-31(35)24-20-18-16-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30?,31-/m1/s1
InChIKeyFTWDWVASGQLAFV-NLIBRCFJSA-N
MW537.87 g/mol
LogP8.89
Rot. Bonds26

About [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate

[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate (PubChem CID 174210659) has the molecular formula C33H63NO4 and a molecular weight of 537.87 g/mol. Its IUPAC name is [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate
PubChem CID174210659
Molecular FormulaC33H63NO4
Molecular Weight537.87 g/mol
Exact Mass537.48
IUPAC Name[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCC
InChIInChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-15-17-19-21-25-33(37)38-29-30-23-22-28-34(30)32(36)27-26-31(35)24-20-18-16-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30?,31-/m1/s1
InChIKeyFTWDWVASGQLAFV-NLIBRCFJSA-N
XLogP8.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate?
The IUPAC name of [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate (CID 174210659) is [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate.
What is the SMILES notation for [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate?
The canonical SMILES for [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCC1CCCN1C(=O)CC[C@H](O)CCCCCCCCCC.
What is the InChIKey of [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate?
The InChIKey is FTWDWVASGQLAFV-NLIBRCFJSA-N. The full InChI is InChI=1S/C33H63NO4/c1-3-5-7-9-11-13-14-15-17-19-21-25-33(37)38-29-30-23-22-28-34(30)32(36)27-26-31(35)24-20-18-16-12-10-8-6-4-2/h30-31,35H,3-29H2,1-2H3/t30?,31-/m1/s1.
What are the key properties of [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate?
[1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate has a molecular weight of 537.87 g/mol, XLogP of 8.89, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4R)-4-hydroxytetradecanoyl]pyrrolidin-2-yl]methyl tetradecanoate is sourced from PubChem (CID 174210659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).