cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate

C13H19NO3 — CID 145192095

IUPACcyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
SMILESCN[C@@H](CC(C)=O)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H19NO3/c1-10(15)8-12(14-2)13(16)17-9-11-6-4-3-5-7-11/h4,6-7,12,14H,3,5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyNMVGUBZLVMUKKL-LBPRGKRZSA-N
MW237.30 g/mol
LogP1.37
Rot. Bonds6

About cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate

cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate (PubChem CID 145192095) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
PubChem CID145192095
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
SMILESCN[C@@H](CC(C)=O)C(=O)OCC1=CCCC=C1
InChIInChI=1S/C13H19NO3/c1-10(15)8-12(14-2)13(16)17-9-11-6-4-3-5-7-11/h4,6-7,12,14H,3,5,8-9H2,1-2H3/t12-/m0/s1
InChIKeyNMVGUBZLVMUKKL-LBPRGKRZSA-N
XLogP1.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
CID 22094676
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
CID 143874753
cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
CID 144576425
cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
CID 172578392
cyclohexa-1,5-dien-1-ylmethyl 4-amino-2,2,3,3-tetramethylbutanoate
CID 142457192
cyclohexa-1,5-dien-1-ylmethyl N-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclobutyl]carbamate
CID 178166255
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
CID 123720732
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-[[1-hydroxy-2-[[hydroxy(propan-2-yloxy)methyl]amino]ethyl]amino]-3-phenylpropanoate
CID 126571648
cyclohexa-1,5-dien-1-ylmethyl acetate;1,3-oxazolidin-2-one
CID 163245221

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate (CID 145192095) is cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate is CN[C@@H](CC(C)=O)C(=O)OCC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate?
The InChIKey is NMVGUBZLVMUKKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(15)8-12(14-2)13(16)17-9-11-6-4-3-5-7-11/h4,6-7,12,14H,3,5,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate?
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate has a molecular weight of 237.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate is sourced from PubChem (CID 145192095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).