N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide

C20H26ClN3O3 — CID 135102122

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide
SMILESCO[C@H]1CN(CC(=O)NCCc2ccc(Cl)cc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C20H26ClN3O3/c1-14-9-18(27-23-14)10-16-11-24(12-19(16)26-2)13-20(25)22-8-7-15-3-5-17(21)6-4-15/h3-6,9,16,19H,7-8,10-13H2,1-2H3,(H,22,25)/t16-,19+/m1/s1
InChIKeySAORGZMWZRTZRQ-APWZRJJASA-N
MW391.90 g/mol
LogP2.48
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide (PubChem CID 135102122) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide
PubChem CID135102122
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide
SMILESCO[C@H]1CN(CC(=O)NCCc2ccc(Cl)cc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C20H26ClN3O3/c1-14-9-18(27-23-14)10-16-11-24(12-19(16)26-2)13-20(25)22-8-7-15-3-5-17(21)6-4-15/h3-6,9,16,19H,7-8,10-13H2,1-2H3,(H,22,25)/t16-,19+/m1/s1
InChIKeySAORGZMWZRTZRQ-APWZRJJASA-N
XLogP2.48
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135091412
N-[2-(4-chlorophenyl)ethyl]-2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]acetamide
CID 135111015
5-[[(3R,4R)-1-[(3-chlorothiophen-2-yl)methyl]-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 135100667
N-[2-(4-chlorophenyl)ethyl]-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 131905828
5-[[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidin-3-yl]methyl]-3-methyl-1,2-oxazole
CID 134697965
2-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 135099954
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 134697771
4-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 134705193
2-[2-[[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 134705658
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 135116419
(5-chloro-2-methylphenyl)-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134698089
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119905062

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide (CID 135102122) is N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide is CO[C@H]1CN(CC(=O)NCCc2ccc(Cl)cc2)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide?
The InChIKey is SAORGZMWZRTZRQ-APWZRJJASA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-14-9-18(27-23-14)10-16-11-24(12-19(16)26-2)13-20(25)22-8-7-15-3-5-17(21)6-4-15/h3-6,9,16,19H,7-8,10-13H2,1-2H3,(H,22,25)/t16-,19+/m1/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide has a molecular weight of 391.90 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 135102122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).