tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate

C13H24N2O3 — CID 10777488

IUPACtert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C13H24N2O3/c1-8-9(2)10(11(16)15(6)7)14-12(17)18-13(3,4)5/h8-10H,1H2,2-7H3,(H,14,17)/t9?,10-/m0/s1
InChIKeyDACYIWKBXDTPLN-AXDSSHIGSA-N
MW256.35 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 10777488) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID10777488
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C13H24N2O3/c1-8-9(2)10(11(16)15(6)7)14-12(17)18-13(3,4)5/h8-10H,1H2,2-7H3,(H,14,17)/t9?,10-/m0/s1
InChIKeyDACYIWKBXDTPLN-AXDSSHIGSA-N
XLogP1.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
tert-butyl N-[(2S,3R)-1-(dimethylamino)-4-[dimethyl(phenyl)silyl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10572507
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-[(3S)-4-hydroxy-2-methylhex-5-en-3-yl]carbamate
CID 11322160
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
CID 167024064
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-(4-hydroxy-2,2-dimethylhex-5-en-3-yl)carbamate
CID 85138928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate (CID 10777488) is tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate is C=CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is DACYIWKBXDTPLN-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8-9(2)10(11(16)15(6)7)14-12(17)18-13(3,4)5/h8-10H,1H2,2-7H3,(H,14,17)/t9?,10-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 10777488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).