methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate

C15H23NO5S2 — CID 10361230

IUPACmethyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate
SMILESCCOC(=S)SC1[C@H]2CC[C@H](C2)[C@@H]1C(NC(=O)OC)C(=O)OC
InChIInChI=1S/C15H23NO5S2/c1-4-21-15(22)23-12-9-6-5-8(7-9)10(12)11(13(17)19-2)16-14(18)20-3/h8-12H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10-,11?,12?/m1/s1
InChIKeyKCIALBOAIWWMLR-CFMPPFMSSA-N
MW361.49 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate

methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate (PubChem CID 10361230) has the molecular formula C15H23NO5S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate
PubChem CID10361230
Molecular FormulaC15H23NO5S2
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Namemethyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate
SMILESCCOC(=S)SC1[C@H]2CC[C@H](C2)[C@@H]1C(NC(=O)OC)C(=O)OC
InChIInChI=1S/C15H23NO5S2/c1-4-21-15(22)23-12-9-6-5-8(7-9)10(12)11(13(17)19-2)16-14(18)20-3/h8-12H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10-,11?,12?/m1/s1
InChIKeyKCIALBOAIWWMLR-CFMPPFMSSA-N
XLogP2.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate with MolForge

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Related Compounds

methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2R,4S)-2-methyl-6-propyloxan-4-yl]acetate
CID 90143979
ethyl (2S)-2-(methoxycarbonylamino)-2-[(2S,4R)-2-methyl-6-propyloxan-4-yl]acetate
CID 90144002
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
methyl N-[(1S)-1-cyclopropyl-3-methylsulfanyl-2-oxobutyl]carbamate
CID 158475733
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate
CID 144862147
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98277095

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate?
The IUPAC name of methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate (CID 10361230) is methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate is CCOC(=S)SC1[C@H]2CC[C@H](C2)[C@@H]1C(NC(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate?
The InChIKey is KCIALBOAIWWMLR-CFMPPFMSSA-N. The full InChI is InChI=1S/C15H23NO5S2/c1-4-21-15(22)23-12-9-6-5-8(7-9)10(12)11(13(17)19-2)16-14(18)20-3/h8-12H,4-7H2,1-3H3,(H,16,18)/t8-,9+,10-,11?,12?/m1/s1.
What are the key properties of methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate?
methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate has a molecular weight of 361.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4S)-3-ethoxycarbothioylsulfanyl-2-bicyclo[2.2.1]heptanyl]-2-(methoxycarbonylamino)acetate is sourced from PubChem (CID 10361230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).