cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C12H21NO4 — CID 101229080

IUPACcis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-12(9(14)16-5)7-8(12)13-10(15)17-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m1/s1
InChIKeyCNCQJGRVVBTFGK-PELKAZGASA-N
MW243.30 g/mol
LogP1.85
Rot. Bonds3

About cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 101229080) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID101229080
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namecis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-6-12(9(14)16-5)7-8(12)13-10(15)17-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m1/s1
InChIKeyCNCQJGRVVBTFGK-PELKAZGASA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-((tert-Butoxycarbonyl)amino)ethyl)cyclopropane-1-carboxylic acid
CID 90424691
Methyl 4-((((tert-butoxy)carbonyl)amino)methyl)piperidine-4-carboxylate
CID 117100495
Methyl 4-((((tert-butoxy)carbonyl)amino)methyl)piperidine-4-carboxylate hydrochloride
CID 138039808
Ethyl 1-[2-(ethoxycarbonylamino)ethyl]cyclopropane-1-carboxylate
CID 14585546
Cyclopropanecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, (1R,2R)-rel-
CID 134965873
cis-Cyclopropanecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester
CID 91663882
(1S,2S)-Ethyl 2-((tert-butoxycarbonyl)amino)cyclopropanecarboxylate
CID 21729435
(1R,2R)-rel-Methyl 2-((tert-butoxycarbonyl)amino)cyclopropanecarboxylate
CID 91800894
trans-Ethyl 2-(boc-amino)cyclopropanecarboxylate
CID 11009741
tert-butyl rel-(1R,2S)-2-[(tert-butoxycarbonyl)amino]cyclopropanecarboxylate
CID 67430396
Methyl 1-(((tert-butoxycarbonyl)amino)methyl)cyclopropane-1-carboxylate
CID 71148920
cis-Ethyl 2-(boc-amino)cyclopropanecarboxylate
CID 72698660

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 101229080) is cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC[C@]1(C(=O)OC)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is CNCQJGRVVBTFGK-PELKAZGASA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-12(9(14)16-5)7-8(12)13-10(15)17-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m1/s1.
What are the key properties of cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 101229080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).