methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

C24H31N3O3S — CID 29218644

IUPACmethyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-30-24(29)21-16-19(25-23(28)22-8-5-15-31-22)17-27(21)20-10-13-26(14-11-20)12-9-18-6-3-2-4-7-18/h2-8,15,19-21H,9-14,16-17H2,1H3,(H,25,28)/t19-,21-/m0/s1
InChIKeyYGWNFEFTYGHYKR-FPOVZHCZSA-N
MW441.60 g/mol
LogP2.80
Rot. Bonds7

About methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 29218644) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID29218644
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Namemethyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H31N3O3S/c1-30-24(29)21-16-19(25-23(28)22-8-5-15-31-22)17-27(21)20-10-13-26(14-11-20)12-9-18-6-3-2-4-7-18/h2-8,15,19-21H,9-14,16-17H2,1H3,(H,25,28)/t19-,21-/m0/s1
InChIKeyYGWNFEFTYGHYKR-FPOVZHCZSA-N
XLogP2.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate (CID 29218644) is methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2cccs2)CN1C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is YGWNFEFTYGHYKR-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-30-24(29)21-16-19(25-23(28)22-8-5-15-31-22)17-27(21)20-10-13-26(14-11-20)12-9-18-6-3-2-4-7-18/h2-8,15,19-21H,9-14,16-17H2,1H3,(H,25,28)/t19-,21-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 441.60 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 29218644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).