(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol

C13H21NO2 — CID 70010463

IUPAC(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESCC[C@@]1(N2C[C@@H](CO)[C@@H](O)C2)C=CC=CC1
InChIInChI=1S/C13H21NO2/c1-2-13(6-4-3-5-7-13)14-8-11(10-15)12(16)9-14/h3-6,11-12,15-16H,2,7-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeySVOZKBBQZNZXQU-RWMBFGLXSA-N
MW223.32 g/mol
LogP0.94
Rot. Bonds3

About (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol

(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 70010463) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID70010463
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol
SMILESCC[C@@]1(N2C[C@@H](CO)[C@@H](O)C2)C=CC=CC1
InChIInChI=1S/C13H21NO2/c1-2-13(6-4-3-5-7-13)14-8-11(10-15)12(16)9-14/h3-6,11-12,15-16H,2,7-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeySVOZKBBQZNZXQU-RWMBFGLXSA-N
XLogP0.94
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol (CID 70010463) is (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol is CC[C@@]1(N2C[C@@H](CO)[C@@H](O)C2)C=CC=CC1.
What is the InChIKey of (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is SVOZKBBQZNZXQU-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-13(6-4-3-5-7-13)14-8-11(10-15)12(16)9-14/h3-6,11-12,15-16H,2,7-10H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol?
(3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 223.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-4-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 70010463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).