1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C26H29ClN2O4 — CID 67771360

IUPAC1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(COc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H29ClN2O4/c27-20-11-13-21(14-12-20)33-18-24(30)22-8-4-17-29(22)26(32)23-9-5-16-28(23)25(31)15-10-19-6-2-1-3-7-19/h1-3,6-7,11-14,22-23H,4-5,8-10,15-18H2/t22-,23-/m0/s1
InChIKeyBSYGBZPISHVYOX-GOTSBHOMSA-N
MW468.98 g/mol
LogP3.90
Rot. Bonds8

About 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 67771360) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID67771360
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(COc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C26H29ClN2O4/c27-20-11-13-21(14-12-20)33-18-24(30)22-8-4-17-29(22)26(32)23-9-5-16-28(23)25(31)15-10-19-6-2-1-3-7-19/h1-3,6-7,11-14,22-23H,4-5,8-10,15-18H2/t22-,23-/m0/s1
InChIKeyBSYGBZPISHVYOX-GOTSBHOMSA-N
XLogP3.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048516
2-(4-methoxyphenoxy)-1-[(2S)-1-[(2R)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 67771461
1-[1-[1-[2-(4-methoxyphenoxy)acetyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
CID 19437053
N-benzyl-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxamide
CID 66779045
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
1-[(2R)-2-[(2S)-2-[1-hydroxy-2-(4-methoxyphenoxy)ethyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70048630
(2S)-1-[(2S)-2-[(2S)-2-(2-phenoxyacetyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 22860069
1-[(2R)-2-[(2S)-2-[2-(4-methylphenyl)sulfinylacetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 70049088
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
2-[(4-chlorophenoxy)methyl]-6-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]pyridine-3-carboxylic acid
CID 110162741
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 67771360) is 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is O=C(COc1ccc(Cl)cc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is BSYGBZPISHVYOX-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c27-20-11-13-21(14-12-20)33-18-24(30)22-8-4-17-29(22)26(32)23-9-5-16-28(23)25(31)15-10-19-6-2-1-3-7-19/h1-3,6-7,11-14,22-23H,4-5,8-10,15-18H2/t22-,23-/m0/s1.
What are the key properties of 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 468.98 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2S)-2-[2-(4-chlorophenoxy)acetyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 67771360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).