(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide

C18H24ClN3O2 — CID 94815509

IUPAC(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClN3O2/c1-13(23)22-9-2-3-17(22)18(24)20-11-14-8-10-21(12-14)16-6-4-15(19)5-7-16/h4-7,14,17H,2-3,8-12H2,1H3,(H,20,24)/t14-,17-/m0/s1
InChIKeyXYEZPYMBIUHUHF-YOEHRIQHSA-N
MW349.86 g/mol
LogP2.29
Rot. Bonds4

About (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 94815509) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID94815509
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClN3O2/c1-13(23)22-9-2-3-17(22)18(24)20-11-14-8-10-21(12-14)16-6-4-15(19)5-7-16/h4-7,14,17H,2-3,8-12H2,1H3,(H,20,24)/t14-,17-/m0/s1
InChIKeyXYEZPYMBIUHUHF-YOEHRIQHSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide (CID 94815509) is (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XYEZPYMBIUHUHF-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(23)22-9-2-3-17(22)18(24)20-11-14-8-10-21(12-14)16-6-4-15(19)5-7-16/h4-7,14,17H,2-3,8-12H2,1H3,(H,20,24)/t14-,17-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 349.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 94815509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).