(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate

C19H30N2O5S — CID 71919615

IUPAC(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate
SMILESCCC(C)C(NS(C)(=O)=O)C(=O)OCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C19H30N2O5S/c1-4-15(2)18(20-27(3,23)24)19(22)26-14-17-13-21(10-11-25-17)12-16-8-6-5-7-9-16/h5-9,15,17-18,20H,4,10-14H2,1-3H3
InChIKeyKCUNMACGKJLAJF-UHFFFAOYSA-N
MW398.53 g/mol
LogP1.39
Rot. Bonds9

About (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate

(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate (PubChem CID 71919615) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate.

Molecular Properties

Compound Name(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate
PubChem CID71919615
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate
SMILESCCC(C)C(NS(C)(=O)=O)C(=O)OCC1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C19H30N2O5S/c1-4-15(2)18(20-27(3,23)24)19(22)26-14-17-13-21(10-11-25-17)12-16-8-6-5-7-9-16/h5-9,15,17-18,20H,4,10-14H2,1-3H3
InChIKeyKCUNMACGKJLAJF-UHFFFAOYSA-N
XLogP1.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829898
(4-benzylmorpholin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
CID 84602301
[(2S)-4-benzylmorpholin-2-yl]methyl 2,5-dimethyl-1,3-thiazole-4-carboxylate
CID 97240581
(2R)-2-[[2-[(2S)-4-benzylmorpholin-2-yl]acetyl]amino]-3-methylbutanoic acid
CID 124681649
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
N-(1-aminopropan-2-yl)-2-(4-benzylmorpholin-2-yl)-N-methylacetamide
CID 119582704
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-(3-amino-2-methylpropyl)-2-(4-benzylmorpholin-2-yl)acetamide
CID 119995447
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968

Frequently Asked Questions

What is the IUPAC name of (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate?
The IUPAC name of (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate (CID 71919615) is (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate.
What is the SMILES notation for (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate?
The canonical SMILES for (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate is CCC(C)C(NS(C)(=O)=O)C(=O)OCC1CN(Cc2ccccc2)CCO1.
What is the InChIKey of (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate?
The InChIKey is KCUNMACGKJLAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-4-15(2)18(20-27(3,23)24)19(22)26-14-17-13-21(10-11-25-17)12-16-8-6-5-7-9-16/h5-9,15,17-18,20H,4,10-14H2,1-3H3.
What are the key properties of (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate?
(4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate has a molecular weight of 398.53 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylmorpholin-2-yl)methyl 2-(methanesulfonamido)-3-methylpentanoate is sourced from PubChem (CID 71919615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).