(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide

C19H28N2O4 — CID 124626571

IUPAC(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide
SMILESC[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1COCCN1C1CCCC1
InChIInChI=1S/C19H28N2O4/c1-13(10-14-6-7-17(22)18(23)11-14)20-19(24)16-12-25-9-8-21(16)15-4-2-3-5-15/h6-7,11,13,15-16,22-23H,2-5,8-10,12H2,1H3,(H,20,24)/t13-,16+/m1/s1
InChIKeyFLRUNXFCXCPHGL-CJNGLKHVSA-N
MW348.44 g/mol
LogP1.79
Rot. Bonds5

About (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide

(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide (PubChem CID 124626571) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide
PubChem CID124626571
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide
SMILESC[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1COCCN1C1CCCC1
InChIInChI=1S/C19H28N2O4/c1-13(10-14-6-7-17(22)18(23)11-14)20-19(24)16-12-25-9-8-21(16)15-4-2-3-5-15/h6-7,11,13,15-16,22-23H,2-5,8-10,12H2,1H3,(H,20,24)/t13-,16+/m1/s1
InChIKeyFLRUNXFCXCPHGL-CJNGLKHVSA-N
XLogP1.79
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide (CID 124626571) is (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide is C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H]1COCCN1C1CCCC1.
What is the InChIKey of (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide?
The InChIKey is FLRUNXFCXCPHGL-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-13(10-14-6-7-17(22)18(23)11-14)20-19(24)16-12-25-9-8-21(16)15-4-2-3-5-15/h6-7,11,13,15-16,22-23H,2-5,8-10,12H2,1H3,(H,20,24)/t13-,16+/m1/s1.
What are the key properties of (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide?
(3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-cyclopentyl-N-[(2R)-1-(3,4-dihydroxyphenyl)propan-2-yl]morpholine-3-carboxamide is sourced from PubChem (CID 124626571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).