2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

C21H25ClN2O4 — CID 154072204

IUPAC2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESNC(=O)Cc1ccccc1OC[C@H](O)CN1CC[C@H](Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O4/c22-16-5-7-18(8-6-16)28-19-9-10-24(13-19)12-17(25)14-27-20-4-2-1-3-15(20)11-21(23)26/h1-8,17,19,25H,9-14H2,(H2,23,26)/t17-,19+/m1/s1
InChIKeyFSQPUQOASGDNAX-MJGOQNOKSA-N
MW404.89 g/mol
LogP2.26
Rot. Bonds9

About 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 154072204) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID154072204
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESNC(=O)Cc1ccccc1OC[C@H](O)CN1CC[C@H](Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25ClN2O4/c22-16-5-7-18(8-6-16)28-19-9-10-24(13-19)12-17(25)14-27-20-4-2-1-3-15(20)11-21(23)26/h1-8,17,19,25H,9-14H2,(H2,23,26)/t17-,19+/m1/s1
InChIKeyFSQPUQOASGDNAX-MJGOQNOKSA-N
XLogP2.26
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-chloro-2-[2-hydroxy-3-(3-phenoxypyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 70108048
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
1-[7-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]indol-1-yl]ethanone
CID 10224508
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 10161421
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[2-[2-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]hydrazinyl]-2-oxoethyl]benzamide
CID 174448780
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]pyrazine-2-carboxamide
CID 10205351
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]urea;2,2,2-trifluoroacetic acid
CID 171923670
N-[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]-4-methylphenyl]cyclobutanecarboxamide
CID 10226384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (CID 154072204) is 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is NC(=O)Cc1ccccc1OC[C@H](O)CN1CC[C@H](Oc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is FSQPUQOASGDNAX-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c22-16-5-7-18(8-6-16)28-19-9-10-24(13-19)12-17(25)14-27-20-4-2-1-3-15(20)11-21(23)26/h1-8,17,19,25H,9-14H2,(H2,23,26)/t17-,19+/m1/s1.
What are the key properties of 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 404.89 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 154072204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).