tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate

C11H18N2O4 — CID 131076113

IUPACtert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
SMILESCC[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1C=O
InChIInChI=1S/C11H18N2O4/c1-5-7-8(9(15)13(7)6-14)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)/t7-,8+/m1/s1
InChIKeyDHLVSYRADZSKEQ-SFYZADRCSA-N
MW242.27 g/mol
LogP0.66
Rot. Bonds3

About tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate

tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate (PubChem CID 131076113) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
PubChem CID131076113
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Nametert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate
SMILESCC[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1C=O
InChIInChI=1S/C11H18N2O4/c1-5-7-8(9(15)13(7)6-14)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)/t7-,8+/m1/s1
InChIKeyDHLVSYRADZSKEQ-SFYZADRCSA-N
XLogP0.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-methyl-4-oxo-1-prop-2-enylazetidin-3-yl)carbamate
CID 73110709
2-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetic acid
CID 18640037
tert-butyl N-[(6R,7R)-8-oxo-5-oxa-1-azabicyclo[4.2.0]octan-7-yl]carbamate
CID 130985784
tert-butyl N-[2-(hydroxymethyl)-4-oxoazetidin-3-yl]carbamate
CID 14329172
(6R,7S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-3-carboxylic acid
CID 14854210
(2R,3S)-2-[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-1-sulfonic acid
CID 131715085
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-(pyridin-1-ium-1-ylmethyl)azetidine-1-sulfonate
CID 70343880
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
CID 58186857
CID 58186857
tert-butyl N-[3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90748988
(6S)-3-methoxycarbonyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56620220
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate (CID 131076113) is tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate is CC[C@@H]1[C@H](NC(=O)OC(C)(C)C)C(=O)N1C=O.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate?
The InChIKey is DHLVSYRADZSKEQ-SFYZADRCSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-5-7-8(9(15)13(7)6-14)12-10(16)17-11(2,3)4/h6-8H,5H2,1-4H3,(H,12,16)/t7-,8+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate?
tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate has a molecular weight of 242.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-ethyl-1-formyl-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 131076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).