tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate

C13H22N2O3 — CID 166416215

IUPACtert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
SMILESC=CC(=O)N[C@@H]1CC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-11(16)15-10-7-6-9(10)8-14-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyMHNQMNFVWLRSIF-VHSXEESVSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds4

About tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate

tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate (PubChem CID 166416215) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
PubChem CID166416215
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
SMILESC=CC(=O)N[C@@H]1CC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-5-11(16)15-10-7-6-9(10)8-14-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1
InChIKeyMHNQMNFVWLRSIF-VHSXEESVSA-N
XLogP1.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(1R,2S)-2-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 155904648
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[(1R,2S)-2-acetylcyclopropyl]methyl]carbamate
CID 143403345
tert-butyl N-[3-oxo-3-[4-(prop-2-enoylamino)piperidin-1-yl]propyl]carbamate
CID 108919759
tert-butyl N-[[1-fluoro-3-(prop-2-enoylamino)cyclobutyl]methyl]carbamate
CID 166410433
tert-butyl N-[[2-(2-methylprop-2-enylamino)cyclopentyl]methyl]carbamate
CID 114615598
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[(1R,3S)-1-fluoro-3-(prop-2-enoylamino)cyclopentyl]methyl]carbamate
CID 166415186
tert-butyl N-[[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]methyl]carbamate
CID 153296016
tert-butyl N-[[5-(2-methylpropyl)azepan-4-yl]methyl]carbamate
CID 84813195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate (CID 166416215) is tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate is C=CC(=O)N[C@@H]1CC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
The InChIKey is MHNQMNFVWLRSIF-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-11(16)15-10-7-6-9(10)8-14-12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-2-(prop-2-enoylamino)cyclobutyl]methyl]carbamate is sourced from PubChem (CID 166416215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).