ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate

C23H33NO8 — CID 10950448

IUPACditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
SMILESCOC(=O)CNC(=O)[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(C(=O)OC(C)(C)C)O[C@@]12C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO8/c1-20(2,3)30-18(27)22-15-11-8-12(13(9-11)17(26)24-10-14(25)29-7)16(15)23(22,32-22)19(28)31-21(4,5)6/h11-13,15-16H,8-10H2,1-7H3,(H,24,26)/t11-,12+,13-,15-,16+,22-,23+/m0/s1
InChIKeyHCVGMHBPTPORJV-LXWPYDTPSA-N
MW451.52 g/mol
LogP1.37
Rot. Bonds5

About ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate

ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate (PubChem CID 10950448) has the molecular formula C23H33NO8 and a molecular weight of 451.52 g/mol. Its IUPAC name is ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
PubChem CID10950448
Molecular FormulaC23H33NO8
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Nameditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
SMILESCOC(=O)CNC(=O)[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(C(=O)OC(C)(C)C)O[C@@]12C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO8/c1-20(2,3)30-18(27)22-15-11-8-12(13(9-11)17(26)24-10-14(25)29-7)16(15)23(22,32-22)19(28)31-21(4,5)6/h11-13,15-16H,8-10H2,1-7H3,(H,24,26)/t11-,12+,13-,15-,16+,22-,23+/m0/s1
InChIKeyHCVGMHBPTPORJV-LXWPYDTPSA-N
XLogP1.37
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,2S,3R,5S,6R,7S,8S)-8-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate
CID 16725031
methyl 2-[(2-methylcyclopropanecarbonyl)amino]acetate
CID 43404745
ditert-butyl (1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarboxylate
CID 101057056
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
methyl 2-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]acetate
CID 99812001
methyl 2-[(2-aminocyclopentanecarbonyl)amino]acetate
CID 64823371
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropyl]methylamino]acetate
CID 139401080
tert-butyl 2-(cyclopentanecarbonylamino)acetate
CID 123696523
methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
CID 170507636
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]acetate
CID 118461025
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
methyl (3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[4.1.0]heptane-3-carboxylate
CID 156758116

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The IUPAC name of ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate (CID 10950448) is ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The canonical SMILES for ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate is COC(=O)CNC(=O)[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(C(=O)OC(C)(C)C)O[C@@]12C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
The InChIKey is HCVGMHBPTPORJV-LXWPYDTPSA-N. The full InChI is InChI=1S/C23H33NO8/c1-20(2,3)30-18(27)22-15-11-8-12(13(9-11)17(26)24-10-14(25)29-7)16(15)23(22,32-22)19(28)31-21(4,5)6/h11-13,15-16H,8-10H2,1-7H3,(H,24,26)/t11-,12+,13-,15-,16+,22-,23+/m0/s1.
What are the key properties of ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate?
ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1S,2S,3R,5S,6R,7S,8S)-8-[(2-methoxy-2-oxoethyl)carbamoyl]-4-oxatetracyclo[5.2.1.02,6.03,5]decane-3,5-dicarboxylate is sourced from PubChem (CID 10950448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).