N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide

C17H26N2O3 — CID 90044016

IUPACN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](CO)[C@H]1O
InChIInChI=1S/C17H26N2O3/c1-2-15(21)19-17(12-18-14(11-20)16(17)22)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,18,20,22H,2,6,9-12H2,1H3,(H,19,21)/t14-,16+,17-/m0/s1
InChIKeyYXXQLPUQDVVTJE-UAGQMJEPSA-N
MW306.41 g/mol
LogP0.60
Rot. Bonds7

About N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide

N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide (PubChem CID 90044016) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
PubChem CID90044016
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](CO)[C@H]1O
InChIInChI=1S/C17H26N2O3/c1-2-15(21)19-17(12-18-14(11-20)16(17)22)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,18,20,22H,2,6,9-12H2,1H3,(H,19,21)/t14-,16+,17-/m0/s1
InChIKeyYXXQLPUQDVVTJE-UAGQMJEPSA-N
XLogP0.60
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide (CID 90044016) is N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide is CCC(=O)N[C@@]1(CCCc2ccccc2)CN[C@@H](CO)[C@H]1O.
What is the InChIKey of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
The InChIKey is YXXQLPUQDVVTJE-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-15(21)19-17(12-18-14(11-20)16(17)22)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16,18,20,22H,2,6,9-12H2,1H3,(H,19,21)/t14-,16+,17-/m0/s1.
What are the key properties of N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide?
N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide has a molecular weight of 306.41 g/mol, XLogP of 0.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(3-phenylpropyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 90044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).