(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C11H17NO6 — CID 10658921

IUPAC(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(16)12-7-5(8(13)14)6(7)9(15)17-4/h5-7H,1-4H3,(H,12,16)(H,13,14)/t5-,6-,7-/m1/s1
InChIKeyWZDAXRPQNUEBGW-FSDSQADBSA-N
MW259.26 g/mol
LogP0.38
Rot. Bonds3

About (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 10658921) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID10658921
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCOC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(16)12-7-5(8(13)14)6(7)9(15)17-4/h5-7H,1-4H3,(H,12,16)(H,13,14)/t5-,6-,7-/m1/s1
InChIKeyWZDAXRPQNUEBGW-FSDSQADBSA-N
XLogP0.38
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 138111729
(1R,2R,3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345397
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 121237315
(1R,2S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 39345395
(1S,2R,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10999640
(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
dimethyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]cyclopropane-1,2-dicarboxylate
CID 70211092
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 10658921) is (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is COC(=O)[C@H]1[C@H](NC(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is WZDAXRPQNUEBGW-FSDSQADBSA-N. The full InChI is InChI=1S/C11H17NO6/c1-11(2,3)18-10(16)12-7-5(8(13)14)6(7)9(15)17-4/h5-7H,1-4H3,(H,12,16)(H,13,14)/t5-,6-,7-/m1/s1.
What are the key properties of (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
(1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10658921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).