methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate

C18H25NO5S — CID 45257985

IUPACmethyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCCC1=O
InChIInChI=1S/C18H25NO5S/c1-17(2,3)24-16(22)19-14(12-8-10-25-11-12)18(15(21)23-4)9-6-5-7-13(18)20/h8,10-11,14H,5-7,9H2,1-4H3,(H,19,22)/t14-,18-/m1/s1
InChIKeyMUAOMATUMUGIDT-RDTXWAMCSA-N
MW367.47 g/mol
LogP3.62
Rot. Bonds4

About methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate

methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 45257985) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate
PubChem CID45257985
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namemethyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCCC1=O
InChIInChI=1S/C18H25NO5S/c1-17(2,3)24-16(22)19-14(12-8-10-25-11-12)18(15(21)23-4)9-6-5-7-13(18)20/h8,10-11,14H,5-7,9H2,1-4H3,(H,19,22)/t14-,18-/m1/s1
InChIKeyMUAOMATUMUGIDT-RDTXWAMCSA-N
XLogP3.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate (CID 45257985) is methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate is COC(=O)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCCC1=O.
What is the InChIKey of methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is MUAOMATUMUGIDT-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-17(2,3)24-16(22)19-14(12-8-10-25-11-12)18(15(21)23-4)9-6-5-7-13(18)20/h8,10-11,14H,5-7,9H2,1-4H3,(H,19,22)/t14-,18-/m1/s1.
What are the key properties of methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate?
methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-thiophen-3-ylmethyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 45257985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).