(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol

C8H14ClNO2 — CID 131084047

IUPAC(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESC=C(Cl)CN1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C8H14ClNO2/c1-6(9)3-10-4-8(12)2-7(10)5-11/h7-8,11-12H,1-5H2/t7-,8+/m0/s1
InChIKeyDSJBBCIYNKDKKT-JGVFFNPUSA-N
MW191.66 g/mol
LogP0.17
Rot. Bonds3

About (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol

(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 131084047) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID131084047
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol
SMILESC=C(Cl)CN1C[C@H](O)C[C@H]1CO
InChIInChI=1S/C8H14ClNO2/c1-6(9)3-10-4-8(12)2-7(10)5-11/h7-8,11-12H,1-5H2/t7-,8+/m0/s1
InChIKeyDSJBBCIYNKDKKT-JGVFFNPUSA-N
XLogP0.17
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol (CID 131084047) is (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol is C=C(Cl)CN1C[C@H](O)C[C@H]1CO.
What is the InChIKey of (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is DSJBBCIYNKDKKT-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-6(9)3-10-4-8(12)2-7(10)5-11/h7-8,11-12H,1-5H2/t7-,8+/m0/s1.
What are the key properties of (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol?
(3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 191.66 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2-chloroprop-2-enyl)-5-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 131084047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).