tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

C13H22N2O3 — CID 86636939

IUPACtert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyNMQMPSZCZPIBSL-JTQLQIEISA-N
MW254.33 g/mol
LogP1.76
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (PubChem CID 86636939) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
PubChem CID86636939
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
SMILESC=CCNC(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyNMQMPSZCZPIBSL-JTQLQIEISA-N
XLogP1.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-carbamoyl-2,3-dihydropyrrole-1-carboxylate
CID 9990760
tert-butyl N-(2-aminopent-4-en-1-yl)carbamate
CID 130041824
[Allyl-(2-tert-butoxycarbonylamino-pent-4-enoyl)amino]acetic acid methyl ester
CID 15235394
Methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,7-tetrahydro-2-oxo-1H-azepine-1-acetate
CID 15235395
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 88908729
tert-butyl N-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)pent-4-en-2-yl]carbamate
CID 138550310
tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate
CID 178126680
tert-Butyl N-{[(but-3-en-1-yl)(methyl)carbamoyl]methyl}carbamate
CID 76458149
tert-butyl N-[(2R,3S)-1-(butylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 134920554
N-(Boc-L-alanine)allylamine
CID 139071952
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
CID 162404525
N-boc-acryloyl-1,2-ethanediamine
CID 168430101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate (CID 86636939) is tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is C=CCNC(=O)[C@H](CC=C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
The InChIKey is NMQMPSZCZPIBSL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6-7,10H,1-2,8-9H2,3-5H3,(H,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 86636939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).