(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

C20H27N3O2 — CID 155878007

IUPAC(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(CNC2CCc3onc(CN4CC[C@@H](O)C4)c3C2)c1
InChIInChI=1S/C20H27N3O2/c1-14-3-2-4-15(9-14)11-21-16-5-6-20-18(10-16)19(22-25-20)13-23-8-7-17(24)12-23/h2-4,9,16-17,21,24H,5-8,10-13H2,1H3/t16?,17-/m1/s1
InChIKeyRANMACYDZHEFMM-ZYMOGRSISA-N
MW341.45 g/mol
LogP2.20
Rot. Bonds5

About (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 155878007) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID155878007
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESCc1cccc(CNC2CCc3onc(CN4CC[C@@H](O)C4)c3C2)c1
InChIInChI=1S/C20H27N3O2/c1-14-3-2-4-15(9-14)11-21-16-5-6-20-18(10-16)19(22-25-20)13-23-8-7-17(24)12-23/h2-4,9,16-17,21,24H,5-8,10-13H2,1H3/t16?,17-/m1/s1
InChIKeyRANMACYDZHEFMM-ZYMOGRSISA-N
XLogP2.20
TPSA61.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155875838
(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155875501
2-cyclopentyl-N-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155878568
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 111334072
3-(pyrrolidin-1-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876054
N-[(3-methylphenyl)methyl]cyclopropanamine
CID 16776498
3-(morpholin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876049
3-[(dimethylamino)methyl]-N-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155875497
[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163692
N-[(3-methylphenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43768782

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (CID 155878007) is (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is Cc1cccc(CNC2CCc3onc(CN4CC[C@@H](O)C4)c3C2)c1.
What is the InChIKey of (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is RANMACYDZHEFMM-ZYMOGRSISA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14-3-2-4-15(9-14)11-21-16-5-6-20-18(10-16)19(22-25-20)13-23-8-7-17(24)12-23/h2-4,9,16-17,21,24H,5-8,10-13H2,1H3/t16?,17-/m1/s1.
What are the key properties of (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 341.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155878007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).