methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H27NO4 — CID 163244794

IUPACmethyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1CC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)20-13(18)16-11(12(17)19-6)7-10-8-15(4,5)9-10/h10-11H,7-9H2,1-6H3,(H,16,18)
InChIKeyXOSRMKDREQIDDM-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.88
Rot. Bonds4

About methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 163244794) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID163244794
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1CC(C)(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-14(2,3)20-13(18)16-11(12(17)19-6)7-10-8-15(4,5)9-10/h10-11H,7-9H2,1-6H3,(H,16,18)
InChIKeyXOSRMKDREQIDDM-UHFFFAOYSA-N
XLogP2.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
methyl (2S)-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162479345
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate
CID 162479406
methyl (2R)-3-(3-methyl-1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 169233648

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 163244794) is methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CC1CC(C)(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XOSRMKDREQIDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-14(2,3)20-13(18)16-11(12(17)19-6)7-10-8-15(4,5)9-10/h10-11H,7-9H2,1-6H3,(H,16,18).
What are the key properties of methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 285.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 163244794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).