methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate

C17H28N2O7 — CID 134954351

IUPACmethyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C17H28N2O7/c1-15(2,3)25-13(22)18-19(14(23)26-16(4,5)6)17(12(21)24-7)10-8-9-11(17)20/h8-10H2,1-7H3,(H,18,22)/t17-/m1/s1
InChIKeyNATCFTVUVZDBMZ-QGZVFWFLSA-N
MW372.42 g/mol
LogP2.33
Rot. Bonds2

About methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate

methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate (PubChem CID 134954351) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
PubChem CID134954351
Molecular FormulaC17H28N2O7
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Namemethyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C17H28N2O7/c1-15(2,3)25-13(22)18-19(14(23)26-16(4,5)6)17(12(21)24-7)10-8-9-11(17)20/h8-10H2,1-7H3,(H,18,22)/t17-/m1/s1
InChIKeyNATCFTVUVZDBMZ-QGZVFWFLSA-N
XLogP2.33
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclohexane-1-carboxylate
CID 102072144
tert-butyl N-(1-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11210057
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2,5-dioxopyrrolidine-3-carboxylate
CID 67342586
tert-butyl 1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-oxocyclopentane-1-carboxylate
CID 102076053
tert-butyl N-(2-acetyl-3-oxo-1H-inden-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 122233072
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
methyl (1R)-1-[(R)-(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 134835902
methyl (1R)-1-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxocyclopentane-1-carboxylate
CID 135064302
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-pyridin-4-yl-1-bicyclo[1.1.1]pentanyl)carbamate
CID 138971197
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate (CID 134954351) is methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate is COC(=O)[C@@]1(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate?
The InChIKey is NATCFTVUVZDBMZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-15(2,3)25-13(22)18-19(14(23)26-16(4,5)6)17(12(21)24-7)10-8-9-11(17)20/h8-10H2,1-7H3,(H,18,22)/t17-/m1/s1.
What are the key properties of methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate?
methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 134954351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).