(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

C17H27NO4 — CID 23902811

IUPAC(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C17H27NO4/c19-7-1-2-8-21-16-10-14(13-5-6-13)9-15(22-16)17(20)18-11-12-3-4-12/h9,12-14,16,19H,1-8,10-11H2,(H,18,20)/t14-,16+/m1/s1
InChIKeyZKVSNRAIFMINGB-ZBFHGGJFSA-N
MW309.41 g/mol
LogP1.96
Rot. Bonds9

About (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23902811) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23902811
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1
InChIInChI=1S/C17H27NO4/c19-7-1-2-8-21-16-10-14(13-5-6-13)9-15(22-16)17(20)18-11-12-3-4-12/h9,12-14,16,19H,1-8,10-11H2,(H,18,20)/t14-,16+/m1/s1
InChIKeyZKVSNRAIFMINGB-ZBFHGGJFSA-N
XLogP1.96
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
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 (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23902811) is (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCC1CC1)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZKVSNRAIFMINGB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H27NO4/c19-7-1-2-8-21-16-10-14(13-5-6-13)9-15(22-16)17(20)18-11-12-3-4-12/h9,12-14,16,19H,1-8,10-11H2,(H,18,20)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 309.41 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-cyclopropyl-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23902811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).