(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol

C18H38N2O — CID 122370578

IUPAC(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol
SMILESCCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O
InChIInChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(21)16(19)15-20-17/h16-18,20-21H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKeyIBZWJKPWFKTHKK-KSZLIROESA-N
MW298.51 g/mol
LogP3.74
Rot. Bonds13

About (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol

(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol (PubChem CID 122370578) has the molecular formula C18H38N2O and a molecular weight of 298.51 g/mol. Its IUPAC name is (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol.

Molecular Properties

Compound Name(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol
PubChem CID122370578
Molecular FormulaC18H38N2O
Molecular Weight298.51 g/mol
Exact Mass298.30
IUPAC Name(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol
SMILESCCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O
InChIInChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(21)16(19)15-20-17/h16-18,20-21H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
InChIKeyIBZWJKPWFKTHKK-KSZLIROESA-N
XLogP3.74
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol?
The IUPAC name of (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol (CID 122370578) is (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol.
What is the SMILES notation for (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol?
The canonical SMILES for (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol is CCCCCCCCCCCCCC[C@H]1NC[C@H](N)[C@@H]1O.
What is the InChIKey of (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol?
The InChIKey is IBZWJKPWFKTHKK-KSZLIROESA-N. The full InChI is InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-18(21)16(19)15-20-17/h16-18,20-21H,2-15,19H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol?
(2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol has a molecular weight of 298.51 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-amino-2-tetradecylpyrrolidin-3-ol is sourced from PubChem (CID 122370578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).