methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C31H44N2O9 — CID 101481496

IUPACmethyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)C2(NC(=O)OCc3ccccc3)CCC3(CC2)O[C@H](C)[C@@H](C)O3)CCC2(CC1)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C31H44N2O9/c1-20-21(2)40-30(39-20)15-11-28(12-16-30,33-27(36)38-19-24-9-7-6-8-10-24)25(34)32-29(26(35)37-5)13-17-31(18-14-29)41-22(3)23(4)42-31/h6-10,20-23H,11-19H2,1-5H3,(H,32,34)(H,33,36)/t20-,21-,22-,23-/m1/s1
InChIKeyGQIHQSVJHNJBQW-SSGKUCQKSA-N
MW588.70 g/mol
LogP3.87
Rot. Bonds6

About methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 101481496) has the molecular formula C31H44N2O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID101481496
Molecular FormulaC31H44N2O9
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC Namemethyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)C2(NC(=O)OCc3ccccc3)CCC3(CC2)O[C@H](C)[C@@H](C)O3)CCC2(CC1)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C31H44N2O9/c1-20-21(2)40-30(39-20)15-11-28(12-16-30,33-27(36)38-19-24-9-7-6-8-10-24)25(34)32-29(26(35)37-5)13-17-31(18-14-29)41-22(3)23(4)42-31/h6-10,20-23H,11-19H2,1-5H3,(H,32,34)(H,33,36)/t20-,21-,22-,23-/m1/s1
InChIKeyGQIHQSVJHNJBQW-SSGKUCQKSA-N
XLogP3.87
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 101481496) is methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1(NC(=O)C2(NC(=O)OCc3ccccc3)CCC3(CC2)O[C@H](C)[C@@H](C)O3)CCC2(CC1)O[C@H](C)[C@@H](C)O2.
What is the InChIKey of methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is GQIHQSVJHNJBQW-SSGKUCQKSA-N. The full InChI is InChI=1S/C31H44N2O9/c1-20-21(2)40-30(39-20)15-11-28(12-16-30,33-27(36)38-19-24-9-7-6-8-10-24)25(34)32-29(26(35)37-5)13-17-31(18-14-29)41-22(3)23(4)42-31/h6-10,20-23H,11-19H2,1-5H3,(H,32,34)(H,33,36)/t20-,21-,22-,23-/m1/s1.
What are the key properties of methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 588.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-8-[[(2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carbonyl]amino]-2,3-dimethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 101481496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).