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

C16H27NO6 — CID 102189667

IUPACtrans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-8-21-12(18)10-9-11(10)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyJKWHMTJTZTVRTD-GHMZBOCLSA-N
MW329.39 g/mol
LogP3.11
Rot. Bonds3

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

trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 102189667) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID102189667
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametrans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-8-21-12(18)10-9-11(10)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1
InChIKeyJKWHMTJTZTVRTD-GHMZBOCLSA-N
XLogP3.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-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

trans-tert-butyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
CID 134947497
trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
CID 138978076
(1S,2S)-Ethyl 2-((tert-butoxycarbonyl)amino)cyclopropanecarboxylate
CID 21729435
trans-Ethyl 2-(boc-amino)cyclopropanecarboxylate
CID 11009741
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995
cis-Ethyl 2-(boc-amino)cyclopropanecarboxylate
CID 72698660
(S)-t-butyl 2-(2-t-butoxy-2-oxoethyl)aziridine-1-carboxylate
CID 86661405
Ethyl 2-{[bis(tert-butoxycarbonyl)amino]methyl}butyrate
CID 86675832
tert-Butyl (S)-2-(2-(tert-butoxy)-2-oxoethyl)aziridine-1-carboxylate
CID 87094320
Tert-butyl 2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate
CID 87094341
tert-butyl (2S)-2-(2-methoxy-2-oxoethyl)aziridine-1-carboxylate
CID 87094342
4-O-ethyl 1-O-methyl 2-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-methylbutanedioate
CID 118454167

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (CID 102189667) is trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is JKWHMTJTZTVRTD-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H27NO6/c1-8-21-12(18)10-9-11(10)17(13(19)22-15(2,3)4)14(20)23-16(5,6)7/h10-11H,8-9H2,1-7H3/t10-,11-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 102189667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).