trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate

C23H31NO7 — CID 10550746

IUPACtrans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H]3C[C@H]3C(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C23H31NO7/c1-21(2,3)31-19(25)17-10-16(17)18(23-28-12-22(4,13-29-23)14-30-23)24-20(26)27-11-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,24,26)/t16-,17-,18+,22?,23?/m1/s1
InChIKeyZTOXPSXNRBZSNO-UIHBLGAPSA-N
MW433.50 g/mol
LogP3.00
Rot. Bonds6

About trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate (PubChem CID 10550746) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
PubChem CID10550746
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Nametrans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H]3C[C@H]3C(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C23H31NO7/c1-21(2,3)31-19(25)17-10-16(17)18(23-28-12-22(4,13-29-23)14-30-23)24-20(26)27-11-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,24,26)/t16-,17-,18+,22?,23?/m1/s1
InChIKeyZTOXPSXNRBZSNO-UIHBLGAPSA-N
XLogP3.00
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 53422332
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
CID 67298262
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 67265797
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 100944909
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
CID 10788449
trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate (CID 10550746) is trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate is CC12COC([C@@H](NC(=O)OCc3ccccc3)[C@@H]3C[C@H]3C(=O)OC(C)(C)C)(OC1)OC2.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The InChIKey is ZTOXPSXNRBZSNO-UIHBLGAPSA-N. The full InChI is InChI=1S/C23H31NO7/c1-21(2,3)31-19(25)17-10-16(17)18(23-28-12-22(4,13-29-23)14-30-23)24-20(26)27-11-15-8-6-5-7-9-15/h5-9,16-18H,10-14H2,1-4H3,(H,24,26)/t16-,17-,18+,22?,23?/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10550746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).