methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate

C12H22N2O4 — CID 749333

IUPACmethyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)17-3)13-12(16)14-4-6-18-7-5-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyLDOUBPICHHBOHD-JTQLQIEISA-N
MW258.32 g/mol
LogP0.62
Rot. Bonds4

About methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate

methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate (PubChem CID 749333) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate
PubChem CID749333
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
InChIInChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)17-3)13-12(16)14-4-6-18-7-5-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyLDOUBPICHHBOHD-JTQLQIEISA-N
XLogP0.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 944219
(S)-4-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 944347
(S)-3-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682292
(S)-4-Methyl-2-[(2-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682389
(S)-2-[3-(3-Isopropoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682446
(2S,3R)-methyl 3-methyl-2-(3-(3-morpholinopropyl)ureido)pentanoate
CID 663402
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
(S)-3-Methyl-2-[(4-methyl-piperazine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 12004626
(S)-4-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 938928
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16405217
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480
(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
CID 664107

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate (CID 749333) is methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1.
What is the InChIKey of methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate?
The InChIKey is LDOUBPICHHBOHD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)8-10(11(15)17-3)13-12(16)14-4-6-18-7-5-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate?
methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate has a molecular weight of 258.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-(morpholine-4-carbonylamino)pentanoate is sourced from PubChem (CID 749333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).