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

C13H22N2O3 — CID 87210433

IUPACtert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC=C)N(C(=O)O)C(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,17,18)/t10-/m0/s1
InChIKeyKBYNMDUPSOTTED-JTQLQIEISA-N
MW254.33 g/mol
LogP2.01
Rot. Bonds6

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

tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (PubChem CID 87210433) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
PubChem CID87210433
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
SMILESC=CCNC(=O)[C@H](CC=C)N(C(=O)O)C(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,17,18)/t10-/m0/s1
InChIKeyKBYNMDUPSOTTED-JTQLQIEISA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(dimethylamino)-1-oxopent-4-en-2-yl]carbamate
CID 10442770
N-methyl-2-(propanoylamino)pent-4-enamide
CID 22926605
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
2-acetamido-N-methylpent-4-enamide
CID 58637759
2-[2-(Methylamino)pent-4-enoylamino]acetic acid
CID 58637795
2-[2-(Propanoylamino)pent-4-enoylamino]acetic acid
CID 58637810
tert-butyl-[(6S)-1-methyl-7-oxo-5,6-dihydro-2H-azepin-6-yl]carbamic acid
CID 66936545
N-[(6S)-1-tert-butyl-1-methyl-7-oxo-5,6-dihydro-2H-azepin-1-ium-6-yl]carbamate
CID 68445534
1,1-dimethylethyl {(1S)-1-[(2-propen-1-ylamino)carbonyl]-3-buten-1-yl}carbamate
CID 86636939
[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid
CID 87453389
2-methylpropyl N-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamate
CID 87453390

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid (CID 87210433) is tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is C=CCNC(=O)[C@H](CC=C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
The InChIKey is KBYNMDUPSOTTED-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,17,18)/t10-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid?
tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid has a molecular weight of 254.33 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 87210433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).