methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate

C19H33NO4S — CID 90867592

IUPACmethyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4S/c1-19(2,3)24-18(22)20-17-14-9-8-13(11-14)15(17)7-5-6-10-25-12-16(21)23-4/h13-15,17H,5-12H2,1-4H3,(H,20,22)/t13-,14+,15+,17+/m1/s1
InChIKeyDIWBHSWJCQYCMQ-AESZEHBQSA-N
MW371.54 g/mol
LogP4.00
Rot. Bonds8

About methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate

methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate (PubChem CID 90867592) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
PubChem CID90867592
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Namemethyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate
SMILESCOC(=O)CSCCCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO4S/c1-19(2,3)24-18(22)20-17-14-9-8-13(11-14)15(17)7-5-6-10-25-12-16(21)23-4/h13-15,17H,5-12H2,1-4H3,(H,20,22)/t13-,14+,15+,17+/m1/s1
InChIKeyDIWBHSWJCQYCMQ-AESZEHBQSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
CID 154877086
methyl 2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylacetate
CID 155368881
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
methyl 2-(5,5,5-trifluoropentylsulfanyl)acetate
CID 123894858
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[2-(4-methylsulfanylbutylamino)cyclopropyl]carbamate
CID 107238133
methyl 2-[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]acetate;molecular hydrogen
CID 163375136

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The IUPAC name of methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate (CID 90867592) is methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The canonical SMILES for methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate is COC(=O)CSCCCC[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
The InChIKey is DIWBHSWJCQYCMQ-AESZEHBQSA-N. The full InChI is InChI=1S/C19H33NO4S/c1-19(2,3)24-18(22)20-17-14-9-8-13(11-14)15(17)7-5-6-10-25-12-16(21)23-4/h13-15,17H,5-12H2,1-4H3,(H,20,22)/t13-,14+,15+,17+/m1/s1.
What are the key properties of methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate?
methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate has a molecular weight of 371.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1R,2S,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-bicyclo[2.2.1]heptanyl]butylsulfanyl]acetate is sourced from PubChem (CID 90867592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).