4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid

C16H21NO5 — CID 167734448

IUPAC4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-9-21-10-13(17)11-4-6-12(7-5-11)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKYEFGDOCFGDFQL-ZDUSSCGKSA-N
MW307.35 g/mol
LogP2.69
Rot. Bonds2

About 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid

4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid (PubChem CID 167734448) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
PubChem CID167734448
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-9-21-10-13(17)11-4-6-12(7-5-11)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKYEFGDOCFGDFQL-ZDUSSCGKSA-N
XLogP2.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 171840510
4-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]benzoic acid
CID 67151557
tert-butyl (3S)-3-(1,2,4-oxadiazol-5-yl)morpholine-4-carboxylate
CID 124709726
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl (3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine-4-carboxylate
CID 97184598
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid (CID 167734448) is 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CCOC[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid?
The InChIKey is KYEFGDOCFGDFQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-8-9-21-10-13(17)11-4-6-12(7-5-11)14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid?
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid is sourced from PubChem (CID 167734448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).