ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate

C18H31NO7 — CID 140586259

IUPACethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1CCO
InChIInChI=1S/C18H31NO7/c1-8-24-13(21)18(11-12(18)9-10-20)19(14(22)25-16(2,3)4)15(23)26-17(5,6)7/h12,20H,8-11H2,1-7H3/t12?,18-/m1/s1
InChIKeyZLPZSKQDLBNGEJ-VMHBGOFLSA-N
MW373.45 g/mol
LogP2.86
Rot. Bonds5

About ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate

ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate (PubChem CID 140586259) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
PubChem CID140586259
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Nameethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1CCO
InChIInChI=1S/C18H31NO7/c1-8-24-13(21)18(11-12(18)9-10-20)19(14(22)25-16(2,3)4)15(23)26-17(5,6)7/h12,20H,8-11H2,1-7H3/t12?,18-/m1/s1
InChIKeyZLPZSKQDLBNGEJ-VMHBGOFLSA-N
XLogP2.86
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

cis-2-O-ethyl 1-O-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
CID 50902713
ethyl 1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 67155525
ethyl (2R,3S,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 10924119
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343
ethyl 2-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinylidene]acetate
CID 123905415
ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
2-(2-hydroxyethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 67030541
ethyl 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170909922
4-O-tert-butyl 2-O,2-O'-diethyl pyrrolidine-2,2,4-tricarboxylate
CID 10990687
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate (CID 140586259) is ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1CCO.
What is the InChIKey of ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate?
The InChIKey is ZLPZSKQDLBNGEJ-VMHBGOFLSA-N. The full InChI is InChI=1S/C18H31NO7/c1-8-24-13(21)18(11-12(18)9-10-20)19(14(22)25-16(2,3)4)15(23)26-17(5,6)7/h12,20H,8-11H2,1-7H3/t12?,18-/m1/s1.
What are the key properties of ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate?
ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 140586259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).