trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C18H25NO4 — CID 129418493

IUPACtrans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)11-10-14(18)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,21)/t14-,18+/m0/s1
InChIKeyBVDCGWOBJZAZMI-KBXCAEBGSA-N
MW319.40 g/mol
LogP3.08
Rot. Bonds4

About trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 129418493) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID129418493
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametrans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)11-10-14(18)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,21)/t14-,18+/m0/s1
InChIKeyBVDCGWOBJZAZMI-KBXCAEBGSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)cyclobutane-1-carboxylate
CID 119054900
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
cis-methyl (1R,2R)-1-amino-2-benzylcyclobutane-1-carboxylate
CID 129418563
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
dimethyl (1S,2S,5R,6S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 11178658
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
cis-methyl (1S,2R)-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 10988547
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123769381
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

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 129418493) is trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is COC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[C@H]1Cc1ccccc1.
What is the InChIKey of trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is BVDCGWOBJZAZMI-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(21)19-18(15(20)22-4)11-10-14(18)12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,21)/t14-,18+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 129418493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).