trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C18H25NO4 — CID 11023608

IUPACtrans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-5-14-11-18(14,19-16(21)23-17(2,3)4)15(20)22-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,21)/t14-,18-/m0/s1
InChIKeyGOBGHHGEGNHPAP-KSSFIOAISA-N
MW319.40 g/mol
LogP3.42
Rot. Bonds5

About trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 11023608) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID11023608
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametrans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-5-14-11-18(14,19-16(21)23-17(2,3)4)15(20)22-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,21)/t14-,18-/m0/s1
InChIKeyGOBGHHGEGNHPAP-KSSFIOAISA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;methyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 158428152
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-[(1R,2S)-1-acetyl-2-ethylcyclopropyl]carbamate
CID 59044921
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 129418493
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
benzyl 2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethyl-1-phenylmethoxycarbonylcyclopropyl]carbamoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-1-carboxylate;cis-benzyl (1R,2S)-2-ethyl-1-[[(2S,4R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;cis-(1R,2S)-2-ethyl-1-[[(2S,4R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid;2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 161229305

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 11023608) is trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC[C@H]1C[C@@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is GOBGHHGEGNHPAP-KSSFIOAISA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-14-11-18(14,19-16(21)23-17(2,3)4)15(20)22-12-13-9-7-6-8-10-13/h6-10,14H,5,11-12H2,1-4H3,(H,19,21)/t14-,18-/m0/s1.
What are the key properties of trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 11023608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).