ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate

C13H25NO3 — CID 100966373

IUPACethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
SMILESCCCCC(=O)[C@H](CC(C)C)NC(=O)OCC
InChIInChI=1S/C13H25NO3/c1-5-7-8-12(15)11(9-10(3)4)14-13(16)17-6-2/h10-11H,5-9H2,1-4H3,(H,14,16)/t11-/m0/s1
InChIKeyVMCJGIFILKUNHI-NSHDSACASA-N
MW243.35 g/mol
LogP2.91
Rot. Bonds8

About ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate

ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate (PubChem CID 100966373) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
PubChem CID100966373
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate
SMILESCCCCC(=O)[C@H](CC(C)C)NC(=O)OCC
InChIInChI=1S/C13H25NO3/c1-5-7-8-12(15)11(9-10(3)4)14-13(16)17-6-2/h10-11H,5-9H2,1-4H3,(H,14,16)/t11-/m0/s1
InChIKeyVMCJGIFILKUNHI-NSHDSACASA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
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ethyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
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butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
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ethyl N-propan-2-ylcarbamate;tetrabutylazanium
CID 174855037
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
methyl 2,3-bis(2-methylpropyl)-4-oxooctanoate
CID 142730002
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
ethyl N-[(2S)-1-amino-4-methylpentan-2-yl]carbamate
CID 39869686
ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate?
The IUPAC name of ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate (CID 100966373) is ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate.
What is the SMILES notation for ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate?
The canonical SMILES for ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate is CCCCC(=O)[C@H](CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate?
The InChIKey is VMCJGIFILKUNHI-NSHDSACASA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-7-8-12(15)11(9-10(3)4)14-13(16)17-6-2/h10-11H,5-9H2,1-4H3,(H,14,16)/t11-/m0/s1.
What are the key properties of ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate?
ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4S)-2-methyl-5-oxononan-4-yl]carbamate is sourced from PubChem (CID 100966373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).