tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate

C22H29F2NO4 — CID 157347586

IUPACtert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate
SMILESCOc1cc(F)c(C2CC(=O)N(CC3CC3)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H29F2NO4/c1-22(2,3)29-20(27)7-14-12-25(11-13-5-6-13)19(26)10-16(14)21-17(23)8-15(28-4)9-18(21)24/h8-9,13-14,16H,5-7,10-12H2,1-4H3/t14-,16?/m1/s1
InChIKeyJDSICVBTUJYEJC-IURRXHLWSA-N
MW409.47 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate (PubChem CID 157347586) has the molecular formula C22H29F2NO4 and a molecular weight of 409.47 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate
PubChem CID157347586
Molecular FormulaC22H29F2NO4
Molecular Weight409.47 g/mol
Exact Mass409.21
IUPAC Nametert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate
SMILESCOc1cc(F)c(C2CC(=O)N(CC3CC3)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H29F2NO4/c1-22(2,3)29-20(27)7-14-12-25(11-13-5-6-13)19(26)10-16(14)21-17(23)8-15(28-4)9-18(21)24/h8-9,13-14,16H,5-7,10-12H2,1-4H3/t14-,16?/m1/s1
InChIKeyJDSICVBTUJYEJC-IURRXHLWSA-N
XLogP4.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate with MolForge

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Related Compounds

(4S,5S)-5-amino-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)piperidin-2-one;hydrochloride
CID 134347612
tert-butyl 2-[(3S)-1-acetyl-4-(2,6-difluoro-4-methoxyphenyl)piperidin-3-yl]acetate
CID 157379722
1-benzyl-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347537
(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-2-one
CID 142493849
1-(4-chlorophenyl)-3-[(3S)-1-(cyclopropylmethyl)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
CID 134361553
tert-butyl 2-[(3S)-1-acetyl-4-(4-methoxyphenyl)piperidin-3-yl]acetate
CID 161142498
1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690445
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
1-(cyclopropylmethyl)-4-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 56811909
methyl 2-[[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoate
CID 94094068
5-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-3-carboxylic acid
CID 168691313
1-tert-butylsulfonyl-2-(2,6-difluoro-4-methoxyphenyl)aziridine
CID 163863964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate (CID 157347586) is tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate is COc1cc(F)c(C2CC(=O)N(CC3CC3)C[C@H]2CC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate?
The InChIKey is JDSICVBTUJYEJC-IURRXHLWSA-N. The full InChI is InChI=1S/C22H29F2NO4/c1-22(2,3)29-20(27)7-14-12-25(11-13-5-6-13)19(26)10-16(14)21-17(23)8-15(28-4)9-18(21)24/h8-9,13-14,16H,5-7,10-12H2,1-4H3/t14-,16?/m1/s1.
What are the key properties of tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate has a molecular weight of 409.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-(cyclopropylmethyl)-4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]acetate is sourced from PubChem (CID 157347586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).