ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate

C15H28N2O4 — CID 122454826

IUPACethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
SMILESCCOC(=O)[C@H](CCN1CCOCC1)NC(=O)C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-5-21-13(18)12(16-14(19)15(2,3)4)6-7-17-8-10-20-11-9-17/h12H,5-11H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyJCNGPTODQPAKOJ-LBPRGKRZSA-N
MW300.40 g/mol
LogP0.80
Rot. Bonds6

About ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate

ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate (PubChem CID 122454826) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
PubChem CID122454826
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nameethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate
SMILESCCOC(=O)[C@H](CCN1CCOCC1)NC(=O)C(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-5-21-13(18)12(16-14(19)15(2,3)4)6-7-17-8-10-20-11-9-17/h12H,5-11H2,1-4H3,(H,16,19)/t12-/m0/s1
InChIKeyJCNGPTODQPAKOJ-LBPRGKRZSA-N
XLogP0.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxycarbonyl-4-morpholin-4-ylbutanoic acid
CID 103973536
ethyl 2-(3-morpholin-4-ylpropylamino)pentanoate
CID 83038145
ethyl 2-amino-4-(1,4-oxazepan-4-yl)butanoate
CID 63054023
methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate
CID 59414204
ethyl (2S)-2-amino-3-morpholin-4-ylpropanoate
CID 70159679
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
4-methyl-6-morpholin-4-ylhexan-3-one
CID 79416722
ethyl acetate;4-propylmorpholine
CID 160534633
ethyl 2-(methylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 63171014
ethyl 2-(ethylamino)-4-pyrrolidin-1-ylbutanoate
CID 63029527
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-(methylamino)-4-morpholin-4-ylbutanoic acid
CID 63029138

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate?
The IUPAC name of ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate (CID 122454826) is ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate?
The canonical SMILES for ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate is CCOC(=O)[C@H](CCN1CCOCC1)NC(=O)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate?
The InChIKey is JCNGPTODQPAKOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-5-21-13(18)12(16-14(19)15(2,3)4)6-7-17-8-10-20-11-9-17/h12H,5-11H2,1-4H3,(H,16,19)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate?
ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate has a molecular weight of 300.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2,2-dimethylpropanoylamino)-4-morpholin-4-ylbutanoate is sourced from PubChem (CID 122454826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).