trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

C19H27NO5 — CID 163421375

IUPACtrans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H27NO5/c1-5-24-16(22)14-12-19(15(14)21,11-13-9-7-6-8-10-13)20-17(23)25-18(2,3)4/h6-10,14-15,21H,5,11-12H2,1-4H3,(H,20,23)/t14?,15-,19-/m1/s1
InChIKeyAISPPKZHTPFDRV-PQYJZYHDSA-N
MW349.43 g/mol
LogP2.44
Rot. Bonds5

About trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate

trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (PubChem CID 163421375) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
PubChem CID163421375
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametrans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H27NO5/c1-5-24-16(22)14-12-19(15(14)21,11-13-9-7-6-8-10-13)20-17(23)25-18(2,3)4/h6-10,14-15,21H,5,11-12H2,1-4H3,(H,20,23)/t14?,15-,19-/m1/s1
InChIKeyAISPPKZHTPFDRV-PQYJZYHDSA-N
XLogP2.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
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CID 11023608
diethyl 4-[2-(benzylamino)-2-oxoethylidene]-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 142165132
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
tert-butyl N-[(1S,2S)-1-(aminomethyl)-2-(benzenesulfonyl)cyclopropyl]carbamate
CID 99999101
diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850940
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycyclobutyl]-4-nitrobutanoate
CID 18427804
ethyl (1R,3aR,5R,6S,6aR)-5-(benzylamino)-6a-hydroxy-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-1-propan-2-yl-2,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6-carboxylate
CID 54768133

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The IUPAC name of trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate (CID 163421375) is trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The canonical SMILES for trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is CCOC(=O)C1C[C@@](Cc2ccccc2)(NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
The InChIKey is AISPPKZHTPFDRV-PQYJZYHDSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-24-16(22)14-12-19(15(14)21,11-13-9-7-6-8-10-13)20-17(23)25-18(2,3)4/h6-10,14-15,21H,5,11-12H2,1-4H3,(H,20,23)/t14?,15-,19-/m1/s1.
What are the key properties of trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate?
trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (2R,3S)-3-benzyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate is sourced from PubChem (CID 163421375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).