[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid

C13H22N2O3 — CID 87453389

IUPAC[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid
SMILESC=CCNC(=O)[C@@](CC=C)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-8-13(12(3,4)5,15-11(17)18)10(16)14-9-7-2/h6-7,15H,1-2,8-9H2,3-5H3,(H,14,16)(H,17,18)/t13-/m1/s1
InChIKeyZXULSMANLLGVEL-CYBMUJFWSA-N
MW254.33 g/mol
LogP1.92
Rot. Bonds6

About [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid

[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid (PubChem CID 87453389) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid
PubChem CID87453389
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid
SMILESC=CCNC(=O)[C@@](CC=C)(NC(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-6-8-13(12(3,4)5,15-11(17)18)10(16)14-9-7-2/h6-7,15H,1-2,8-9H2,3-5H3,(H,14,16)(H,17,18)/t13-/m1/s1
InChIKeyZXULSMANLLGVEL-CYBMUJFWSA-N
XLogP1.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(2S)-1-oxo-1-(prop-2-enylamino)pent-4-en-2-yl]carbamic acid
CID 87210433
[3-[Methoxy(methyl)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
CID 87370356
[(2S)-3,3-dimethyl-1-[methyl(pent-4-enyl)amino]-1-oxobutan-2-yl]carbamic acid
CID 88232469
[(2S)-1-[[(3R)-hex-5-en-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 88898905
[3-[Ethyl(methoxy)carbamoyl]-2,2-dimethylhex-5-en-3-yl]carbamic acid
CID 123749903
[1-[(6-Tert-butyl-6-methylcyclohexa-2,4-dien-1-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 161224550
[4-Acetamido-4-(tert-butylcarbamoyl)oct-7-enyl]carbamic acid
CID 174928970

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid?
The IUPAC name of [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid (CID 87453389) is [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid?
The canonical SMILES for [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid is C=CCNC(=O)[C@@](CC=C)(NC(=O)O)C(C)(C)C.
What is the InChIKey of [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid?
The InChIKey is ZXULSMANLLGVEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-8-13(12(3,4)5,15-11(17)18)10(16)14-9-7-2/h6-7,15H,1-2,8-9H2,3-5H3,(H,14,16)(H,17,18)/t13-/m1/s1.
What are the key properties of [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid?
[(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid has a molecular weight of 254.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2-dimethyl-3-(prop-2-enylcarbamoyl)hex-5-en-3-yl]carbamic acid is sourced from PubChem (CID 87453389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).