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

C20H27NO6 — CID 101468170

IUPACmethyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CCC2(CC1)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C20H27NO6/c1-14-15(2)27-20(26-14)11-9-19(10-12-20,17(22)24-3)21-18(23)25-13-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,21,23)/t14-,15-/m1/s1
InChIKeyXDQCBBOISKXGEJ-HUUCEWRRSA-N
MW377.44 g/mol
LogP2.92
Rot. Bonds4

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

methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 101468170) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID101468170
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CCC2(CC1)O[C@H](C)[C@@H](C)O2
InChIInChI=1S/C20H27NO6/c1-14-15(2)27-20(26-14)11-9-19(10-12-20,17(22)24-3)21-18(23)25-13-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,21,23)/t14-,15-/m1/s1
InChIKeyXDQCBBOISKXGEJ-HUUCEWRRSA-N
XLogP2.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
methyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclopropane-1-carboxylate
CID 177254785
(2R)-2-[[1-(phenylmethoxycarbonylamino)cyclopropanecarbonyl]amino]propanoic acid
CID 70234502
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
methyl (8S,11R)-8-methyl-3-(phenylmethoxycarbonylamino)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane-3-carboxylate
CID 132558026
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 101468170) is methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1(NC(=O)OCc2ccccc2)CCC2(CC1)O[C@H](C)[C@@H](C)O2.
What is the InChIKey of methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is XDQCBBOISKXGEJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H27NO6/c1-14-15(2)27-20(26-14)11-9-19(10-12-20,17(22)24-3)21-18(23)25-13-16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,21,23)/t14-,15-/m1/s1.
What are the key properties of methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 101468170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).