trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C18H24N2O5S — CID 8020319

IUPACtrans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@@H]1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-12-11-16(12)18(22)25-13(2)17(21)19-14-5-7-15(8-6-14)26(23,24)20-9-3-4-10-20/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1
InChIKeyGWFPGGXCHOELFQ-XEZPLFJOSA-N
MW380.47 g/mol
LogP2.00
Rot. Bonds6

About trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020319) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020319
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nametrans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H](OC(=O)[C@H]1C[C@@H]1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H24N2O5S/c1-12-11-16(12)18(22)25-13(2)17(21)19-14-5-7-15(8-6-14)26(23,24)20-9-3-4-10-20/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1
InChIKeyGWFPGGXCHOELFQ-XEZPLFJOSA-N
XLogP2.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020391
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
CID 8709363
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 3-cyclopentylpropanoate
CID 8580437
[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-phenylacetate
CID 7874721
trans-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 26769254
cis-[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11921071
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246

Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 8020319) is trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is C[C@H](OC(=O)[C@H]1C[C@@H]1C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is GWFPGGXCHOELFQ-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-12-11-16(12)18(22)25-13(2)17(21)19-14-5-7-15(8-6-14)26(23,24)20-9-3-4-10-20/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,19,21)/t12-,13-,16-/m0/s1.
What are the key properties of trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).