[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

C20H25ClN2O — CID 94813125

IUPAC[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCC[C@H]2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN2O/c1-2-11-22-13-9-16(10-14-22)20(24)23-12-5-7-18(23)15-17-6-3-4-8-19(17)21/h1,3-4,6,8,16,18H,5,7,9-15H2/t18-/m0/s1
InChIKeySIBHTXZZAZRHDN-SFHVURJKSA-N
MW344.89 g/mol
LogP3.22
Rot. Bonds4

About [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (PubChem CID 94813125) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
PubChem CID94813125
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCC[C@H]2Cc2ccccc2Cl)CC1
InChIInChI=1S/C20H25ClN2O/c1-2-11-22-13-9-16(10-14-22)20(24)23-12-5-7-18(23)15-17-6-3-4-8-19(17)21/h1,3-4,6,8,16,18H,5,7,9-15H2/t18-/m0/s1
InChIKeySIBHTXZZAZRHDN-SFHVURJKSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-[(2S)-morpholin-2-yl]methanone
CID 124699248
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 60574653
4-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564416
4-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butanoic acid
CID 124564415
5-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 60574866
1-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937739
4-[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673250
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25250006
2-[(2-chlorophenyl)methyl]-1-methylpyrrolidine
CID 23452576
3-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976883
1-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 124685548

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The IUPAC name of [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (CID 94813125) is [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is C#CCN1CCC(C(=O)N2CCC[C@H]2Cc2ccccc2Cl)CC1.
What is the InChIKey of [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The InChIKey is SIBHTXZZAZRHDN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-2-11-22-13-9-16(10-14-22)20(24)23-12-5-7-18(23)15-17-6-3-4-8-19(17)21/h1,3-4,6,8,16,18H,5,7,9-15H2/t18-/m0/s1.
What are the key properties of [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone has a molecular weight of 344.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is sourced from PubChem (CID 94813125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).