(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol

C12H16N4O2 — CID 173487038

IUPAC(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC(O)[C@H](N=[N+]=[N-])C2)cc1
InChIInChI=1S/C12H16N4O2/c1-18-10-4-2-9(3-5-10)6-16-7-11(14-15-13)12(17)8-16/h2-5,11-12,17H,6-8H2,1H3/t11-,12?/m1/s1
InChIKeyCFFUOPWPXCRRJU-JHJMLUEUSA-N
MW248.29 g/mol
LogP1.55
Rot. Bonds4

About (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol

(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 173487038) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID173487038
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC(O)[C@H](N=[N+]=[N-])C2)cc1
InChIInChI=1S/C12H16N4O2/c1-18-10-4-2-9(3-5-10)6-16-7-11(14-15-13)12(17)8-16/h2-5,11-12,17H,6-8H2,1H3/t11-,12?/m1/s1
InChIKeyCFFUOPWPXCRRJU-JHJMLUEUSA-N
XLogP1.55
TPSA81.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
4-azido-1-benzylpiperidin-3-ol
CID 76766265
(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(3R,4R)-4-(2-hydroxyethylamino)-1-[(4-methoxyphenyl)methyl]piperidin-3-ol;dihydrochloride
CID 175654410
N-[(3R,4R)-4-but-2-ynoxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]methanimine
CID 163954306
1-[(4-methoxyphenyl)methyl]-N-methylazetidine-3-carboxamide
CID 176930266
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
9,9-difluoro-3-[(4-methoxyphenyl)methyl]-3,7-diazabicyclo[3.3.1]nonane
CID 129276124
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441

Frequently Asked Questions

What is the IUPAC name of (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol (CID 173487038) is (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2CC(O)[C@H](N=[N+]=[N-])C2)cc1.
What is the InChIKey of (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is CFFUOPWPXCRRJU-JHJMLUEUSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-18-10-4-2-9(3-5-10)6-16-7-11(14-15-13)12(17)8-16/h2-5,11-12,17H,6-8H2,1H3/t11-,12?/m1/s1.
What are the key properties of (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol?
(4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 248.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-azido-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 173487038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).