[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone

C17H22ClNO3 — CID 160684070

IUPAC[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone
SMILESC[C@@H]1OC(C)(C)O[C@H]1C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO3/c1-11-15(22-17(2,3)21-11)16(20)19-9-5-8-14(19)12-6-4-7-13(18)10-12/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyRONILAZSWTZYCI-NILFDRSVSA-N
MW323.82 g/mol
LogP3.54
Rot. Bonds2

About [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone

[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone (PubChem CID 160684070) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone
PubChem CID160684070
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone
SMILESC[C@@H]1OC(C)(C)O[C@H]1C(=O)N1CCC[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO3/c1-11-15(22-17(2,3)21-11)16(20)19-9-5-8-14(19)12-6-4-7-13(18)10-12/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3/t11-,14+,15+/m0/s1
InChIKeyRONILAZSWTZYCI-NILFDRSVSA-N
XLogP3.54
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanone;ethane;formic acid
CID 143479334
[(4R,5S)-5-[1-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 143479130
2-[2-(3-chlorophenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950016
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
[2-(3-chlorophenyl)pyrrolidin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 63131937
[1-(aminomethyl)cyclopropyl]-[2-(3-chlorophenyl)pyrrolidin-1-yl]methanone
CID 115452869
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 54872576
2-(1-aminocyclobutyl)-1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]ethanone
CID 97161070
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(3-methylazetidin-3-yl)oxyethanone
CID 102611255
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 166212254
2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2-methylpentan-1-one
CID 60946946
(2R)-2-amino-1-[2-(3-chlorophenyl)pyrrolidin-1-yl]propan-1-one;2-methylpropanenitrile
CID 145446747

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone?
The IUPAC name of [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone (CID 160684070) is [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone?
The canonical SMILES for [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone is C[C@@H]1OC(C)(C)O[C@H]1C(=O)N1CCC[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone?
The InChIKey is RONILAZSWTZYCI-NILFDRSVSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-11-15(22-17(2,3)21-11)16(20)19-9-5-8-14(19)12-6-4-7-13(18)10-12/h4,6-7,10-11,14-15H,5,8-9H2,1-3H3/t11-,14+,15+/m0/s1.
What are the key properties of [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone?
[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone has a molecular weight of 323.82 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methanone is sourced from PubChem (CID 160684070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).