(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide

C18H36N2O2 — CID 167356464

IUPAC(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
SMILESCCCCCCCO[C@@H]1CNC[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C18H36N2O2/c1-3-5-7-9-11-13-22-17-15-19-14-16(17)18(21)20-12-10-8-6-4-2/h16-17,19H,3-15H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHBYDBXWAHFPOSY-IAGOWNOFSA-N
MW312.50 g/mol
LogP3.26
Rot. Bonds13

About (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide

(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide (PubChem CID 167356464) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
PubChem CID167356464
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Name(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide
SMILESCCCCCCCO[C@@H]1CNC[C@H]1C(=O)NCCCCCC
InChIInChI=1S/C18H36N2O2/c1-3-5-7-9-11-13-22-17-15-19-14-16(17)18(21)20-12-10-8-6-4-2/h16-17,19H,3-15H2,1-2H3,(H,20,21)/t16-,17-/m1/s1
InChIKeyHBYDBXWAHFPOSY-IAGOWNOFSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N,4-N-dibutylpyrrolidine-3,4-dicarboxamide;hydrochloride
CID 154586687
(3R,4S)-4-(dimethylamino)-N-tetradecylpyrrolidine-3-carboxamide
CID 167356531
4-hexoxypyrrolidin-3-ol
CID 63701868
(3S,4S)-4-pentoxypyrrolidin-3-ol
CID 70454263
ethyl 2-(hexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105177
N-tetradecylpyrrolidine-3-carboxamide;hydrochloride
CID 154586688
2-(3-dodecoxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 154136601
(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
CID 114137023
2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
(3R)-3,4-bis(tetradec-9-enoxy)pyrrolidine
CID 123532636
(1S,6S)-6-(hexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40579321
(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidine
CID 86699633

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide (CID 167356464) is (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide is CCCCCCCO[C@@H]1CNC[C@H]1C(=O)NCCCCCC.
What is the InChIKey of (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide?
The InChIKey is HBYDBXWAHFPOSY-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-3-5-7-9-11-13-22-17-15-19-14-16(17)18(21)20-12-10-8-6-4-2/h16-17,19H,3-15H2,1-2H3,(H,20,21)/t16-,17-/m1/s1.
What are the key properties of (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide?
(3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide has a molecular weight of 312.50 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-heptoxy-N-hexylpyrrolidine-3-carboxamide is sourced from PubChem (CID 167356464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).