1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C25H29ClN2O3 — CID 14276400

IUPAC1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C25H29ClN2O3/c26-20-11-13-21(14-12-20)31-22-17-23(25(30)27-15-4-5-16-27)28(18-22)24(29)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-14,22-23H,4-6,9-10,15-18H2/t22-,23-/m0/s1
InChIKeyGQURZZYSIRHQIX-GOTSBHOMSA-N
MW440.97 g/mol
LogP4.33
Rot. Bonds7

About 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 14276400) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID14276400
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C25H29ClN2O3/c26-20-11-13-21(14-12-20)31-22-17-23(25(30)27-15-4-5-16-27)28(18-22)24(29)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-14,22-23H,4-6,9-10,15-18H2/t22-,23-/m0/s1
InChIKeyGQURZZYSIRHQIX-GOTSBHOMSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
(2R,4S)-4-(4-chlorophenoxy)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylic acid
CID 69002290
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
CID 95717871
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]propan-1-one
CID 110196874
1-[(2R,4S)-2-(morpholine-4-carbonyl)-4-phenoxypyrrolidin-1-yl]-2-phenoxyethanone
CID 110196877
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
4-(4-chlorophenyl)-1-(4-phenylmethoxypiperidin-1-yl)butan-1-one
CID 55773001
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
2-(4-fluorophenoxy)-1-[(2S,4S)-4-pyridin-3-yloxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198898
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
CID 137336213

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 14276400) is 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is GQURZZYSIRHQIX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c26-20-11-13-21(14-12-20)31-22-17-23(25(30)27-15-4-5-16-27)28(18-22)24(29)10-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-14,22-23H,4-6,9-10,15-18H2/t22-,23-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 440.97 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(4-chlorophenoxy)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 14276400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).