3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid

C21H23F2N3O4 — CID 10237967

IUPAC3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H23F2N3O4/c22-18-5-4-15(9-19(18)23)12-26-6-7-30-17(13-26)11-25-21(29)24-10-14-2-1-3-16(8-14)20(27)28/h1-5,8-9,17H,6-7,10-13H2,(H,27,28)(H2,24,25,29)/t17-/m0/s1
InChIKeyMHWUEDAVPWFCOU-KRWDZBQOSA-N
MW419.43 g/mol
LogP2.36
Rot. Bonds7

About 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 10237967) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID10237967
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1cccc(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C21H23F2N3O4/c22-18-5-4-15(9-19(18)23)12-26-6-7-30-17(13-26)11-25-21(29)24-10-14-2-1-3-16(8-14)20(27)28/h1-5,8-9,17H,6-7,10-13H2,(H,27,28)(H2,24,25,29)/t17-/m0/s1
InChIKeyMHWUEDAVPWFCOU-KRWDZBQOSA-N
XLogP2.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-N-ethylbenzamide
CID 10195075
3-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]-N-methylbenzamide
CID 10287820
5-[[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]-2-fluorobenzoic acid
CID 142811298
1-[(4-chlorophenyl)methyl]-3-[[4-[(3-iodophenyl)methyl]morpholin-2-yl]methyl]urea
CID 10278623
1-[[3-[[(2S)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 124839884
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262
1-[(2-fluorophenyl)methyl]-3-[[3-[[(2R)-2-methylmorpholin-4-yl]methyl]phenyl]methyl]urea
CID 52502638
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 39472038
3-[[(2S)-2-(4-chlorophenyl)morpholin-4-yl]methyl]benzoic acid
CID 122034855
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid (CID 10237967) is 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid is O=C(NCc1cccc(C(=O)O)c1)NC[C@H]1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is MHWUEDAVPWFCOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c22-18-5-4-15(9-19(18)23)12-26-6-7-30-17(13-26)11-25-21(29)24-10-14-2-1-3-16(8-14)20(27)28/h1-5,8-9,17H,6-7,10-13H2,(H,27,28)(H2,24,25,29)/t17-/m0/s1.
What are the key properties of 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid?
3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 419.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 10237967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).