(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol

C14H18N2O2 — CID 169321869

IUPAC(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
SMILES[C-]#[N+]CCOc1ccc([C@@H](O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C14H18N2O2/c1-15-9-10-18-12-6-4-11(5-7-12)14(17)13-3-2-8-16-13/h4-7,13-14,16-17H,2-3,8-10H2/t13-,14+/m0/s1
InChIKeyPVJCHJVPTOCTKD-UONOGXRCSA-N
MW246.31 g/mol
LogP1.77
Rot. Bonds5

About (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol

(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 169321869) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
PubChem CID169321869
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol
SMILES[C-]#[N+]CCOc1ccc([C@@H](O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C14H18N2O2/c1-15-9-10-18-12-6-4-11(5-7-12)14(17)13-3-2-8-16-13/h4-7,13-14,16-17H,2-3,8-10H2/t13-,14+/m0/s1
InChIKeyPVJCHJVPTOCTKD-UONOGXRCSA-N
XLogP1.77
TPSA45.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-methoxyphenyl)-pyrrolidin-2-ylmethanol
CID 142507524
(S)-(4-methylphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 39238470
ethane;(4-methylphenyl)-pyrrolidin-2-ylmethanol
CID 142507494
phenyl-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 68687169
(S)-(4-tert-butylphenyl)-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 135313112
2-(4-methoxyphenoxy)-1-pyrrolidin-2-ylethanol
CID 142625617
(R)-(3,4-difluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 93183518
(S)-(3,5-dimethoxyphenyl)-[(2R)-pyrrolidin-2-yl]methanol
CID 135313109
(4-ethoxyphenyl)-piperidin-2-ylmethanamine
CID 116935668
(3-propylphenyl)-pyrrolidin-2-ylmethanol
CID 106640142
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
3-[hydroxy(pyrrolidin-2-yl)methyl]phenol
CID 83484257

Frequently Asked Questions

What is the IUPAC name of (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol (CID 169321869) is (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol is [C-]#[N+]CCOc1ccc([C@@H](O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is PVJCHJVPTOCTKD-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-15-9-10-18-12-6-4-11(5-7-12)14(17)13-3-2-8-16-13/h4-7,13-14,16-17H,2-3,8-10H2/t13-,14+/m0/s1.
What are the key properties of (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol?
(R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 246.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-(2-isocyanoethoxy)phenyl]-[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 169321869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).