[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone

C20H29F2N3O — CID 138628272

IUPAC[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H29F2N3O/c1-13-10-23-7-8-25(13)19(26)17-12-24(20(2,3)4)11-16(17)15-6-5-14(21)9-18(15)22/h5-6,9,13,16-17,23H,7-8,10-12H2,1-4H3/t13-,16-,17+/m0/s1
InChIKeyHKVHTKZVUFZFGR-RRQGHBQHSA-N
MW365.47 g/mol
LogP2.60
Rot. Bonds2

About [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 138628272) has the molecular formula C20H29F2N3O and a molecular weight of 365.47 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID138628272
Molecular FormulaC20H29F2N3O
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CNCCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H29F2N3O/c1-13-10-23-7-8-25(13)19(26)17-12-24(20(2,3)4)11-16(17)15-6-5-14(21)9-18(15)22/h5-6,9,13,16-17,23H,7-8,10-12H2,1-4H3/t13-,16-,17+/m0/s1
InChIKeyHKVHTKZVUFZFGR-RRQGHBQHSA-N
XLogP2.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 175627757
[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770693
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-(5-fluoro-2-pyridinyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770695
4-[(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-oxobutyl]benzonitrile
CID 148859125
N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46220024
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]acetamide
CID 138628311
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoic acid;dihydrochloride
CID 134583913
[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3R,5S)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl]methanone
CID 59130987
N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]acetamide
CID 138743179
tert-butyl (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138659741
(3R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 175476106
tert-butyl N-[(2S)-1-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 138742363

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone (CID 138628272) is [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone is C[C@H]1CNCCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is HKVHTKZVUFZFGR-RRQGHBQHSA-N. The full InChI is InChI=1S/C20H29F2N3O/c1-13-10-23-7-8-25(13)19(26)17-12-24(20(2,3)4)11-16(17)15-6-5-14(21)9-18(15)22/h5-6,9,13,16-17,23H,7-8,10-12H2,1-4H3/t13-,16-,17+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone?
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 365.47 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 138628272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).