tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate

C22H31NO3 — CID 134879135

IUPACtert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(C=O)CC
InChIInChI=1S/C22H31NO3/c1-6-11-20(19(7-2)17-24)14-15-23(21(25)26-22(3,4)5)16-18-12-9-8-10-13-18/h1,8-10,12-13,17,19-20H,7,11,14-16H2,2-5H3/t19?,20-/m0/s1
InChIKeyJGQZIENXUUNYIO-ANYOKISRSA-N
MW357.49 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate

tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate (PubChem CID 134879135) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate
PubChem CID134879135
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Nametert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(C=O)CC
InChIInChI=1S/C22H31NO3/c1-6-11-20(19(7-2)17-24)14-15-23(21(25)26-22(3,4)5)16-18-12-9-8-10-13-18/h1,8-10,12-13,17,19-20H,7,11,14-16H2,2-5H3/t19?,20-/m0/s1
InChIKeyJGQZIENXUUNYIO-ANYOKISRSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(1-formylcyclopropyl)carbamate
CID 91597816
tert-butyl N-benzyl-N-(4-oxobutyl)carbamate
CID 22507594
Tert-butyl benzyl(cyclohexanecarbonyl)carbamate
CID 66706937
tert-butyl N-[(4-fluorophenyl)methyl]-N-(3-oxopropyl)carbamate
CID 167460981
tert-butyl N-benzyl-N-[1-(cyclohexylmethyl)-2-oxo-ethyl]carbamate
CID 85179714
Tert-butyl benzyl(2-oxoethyl)carbamate
CID 10868680
ethyl N-benzyl-N-(2-methylpropyl)carbamate
CID 11770433
Carbamic acid, (3-oxopropyl)(phenylmethyl)-, 1,1-dimethylethyl ester
CID 11821453
prop-2-ynyl N-benzyl-N-methylcarbamate
CID 14567690
tert-butyl N-benzyl-N-(prop-2-yn-1-yl)carbamate
CID 21694565
2-methylpropyl N-benzyl-N-ethylcarbamate
CID 91045083
propyl N-benzyl-N-hexylcarbamate
CID 140974004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate (CID 134879135) is tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate is C#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(C=O)CC.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate?
The InChIKey is JGQZIENXUUNYIO-ANYOKISRSA-N. The full InChI is InChI=1S/C22H31NO3/c1-6-11-20(19(7-2)17-24)14-15-23(21(25)26-22(3,4)5)16-18-12-9-8-10-13-18/h1,8-10,12-13,17,19-20H,7,11,14-16H2,2-5H3/t19?,20-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate?
tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate has a molecular weight of 357.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3S)-3-(1-oxobutan-2-yl)hex-5-ynyl]carbamate is sourced from PubChem (CID 134879135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).