tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate

C20H36N2O7 — CID 142848157

IUPACtert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C(N)=O.CCOC(=O)CCC1C(C)C1C(=O)OCC
InChIInChI=1S/C12H20O4.C8H16N2O3/c1-4-15-10(13)7-6-9-8(3)11(9)12(14)16-5-2;1-5(6(9)11)10-7(12)13-8(2,3)4/h8-9,11H,4-7H2,1-3H3;5H,1-4H3,(H2,9,11)(H,10,12)
InChIKeyNUCDGQQQIBFRQJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.16
Rot. Bonds8

About tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate

tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate (PubChem CID 142848157) has the molecular formula C20H36N2O7 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate
PubChem CID142848157
Molecular FormulaC20H36N2O7
Molecular Weight416.52 g/mol
Exact Mass416.25
IUPAC Nametert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C(N)=O.CCOC(=O)CCC1C(C)C1C(=O)OCC
InChIInChI=1S/C12H20O4.C8H16N2O3/c1-4-15-10(13)7-6-9-8(3)11(9)12(14)16-5-2;1-5(6(9)11)10-7(12)13-8(2,3)4/h8-9,11H,4-7H2,1-3H3;5H,1-4H3,(H2,9,11)(H,10,12)
InChIKeyNUCDGQQQIBFRQJ-UHFFFAOYSA-N
XLogP2.16
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 157026850
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 57245527
2-[2-ethoxycarbonyl-3-(2-fluoroethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 70168981
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
ethyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 130166517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate (CID 142848157) is tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate is CC(NC(=O)OC(C)(C)C)C(N)=O.CCOC(=O)CCC1C(C)C1C(=O)OCC.
What is the InChIKey of tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate?
The InChIKey is NUCDGQQQIBFRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C8H16N2O3/c1-4-15-10(13)7-6-9-8(3)11(9)12(14)16-5-2;1-5(6(9)11)10-7(12)13-8(2,3)4/h8-9,11H,4-7H2,1-3H3;5H,1-4H3,(H2,9,11)(H,10,12).
What are the key properties of tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate?
tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;ethyl 2-(3-ethoxy-3-oxopropyl)-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 142848157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).