tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

C24H41N3O12 — CID 123334419

IUPACtert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)O.COC(=O)[C@@H](CO)NC(=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O7.C10H17NO5/c1-14(2,3)23-13(20)16-5-6-22-8-10(16)11(18)15-9(7-17)12(19)21-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h9-10,17H,5-8H2,1-4H3,(H,15,18);7H,4-6H2,1-3H3,(H,12,13)/t9-,10?;/m1./s1
InChIKeyCHJPNHVZCZQBDN-UVUXOWFKSA-N
MW563.60 g/mol
LogP-0.02
Rot. Bonds5

About tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid

tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (PubChem CID 123334419) has the molecular formula C24H41N3O12 and a molecular weight of 563.60 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
PubChem CID123334419
Molecular FormulaC24H41N3O12
Molecular Weight563.60 g/mol
Exact Mass563.27
IUPAC Nametert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOCC1C(=O)O.COC(=O)[C@@H](CO)NC(=O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N2O7.C10H17NO5/c1-14(2,3)23-13(20)16-5-6-22-8-10(16)11(18)15-9(7-17)12(19)21-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h9-10,17H,5-8H2,1-4H3,(H,15,18);7H,4-6H2,1-3H3,(H,12,13)/t9-,10?;/m1./s1
InChIKeyCHJPNHVZCZQBDN-UVUXOWFKSA-N
XLogP-0.02
TPSA190.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302
tert-butyl 3-[methoxy(methyl)carbamoyl]morpholine-4-carboxylate
CID 22309118
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
CID 103553976
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl 3-(2-cyanoacetyl)morpholine-4-carboxylate
CID 76668092
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
tert-butyl 3-nonanoylmorpholine-4-carboxylate
CID 103554093
3-hydroxy-2-[(3-methoxycarbonylmorpholine-4-carbonyl)amino]propanoic acid
CID 104774698
tert-butyl 2-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 122596272
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-(1-aminohex-5-ynyl)morpholine-4-carboxylate
CID 103554376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid (CID 123334419) is tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCOCC1C(=O)O.COC(=O)[C@@H](CO)NC(=O)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
The InChIKey is CHJPNHVZCZQBDN-UVUXOWFKSA-N. The full InChI is InChI=1S/C14H24N2O7.C10H17NO5/c1-14(2,3)23-13(20)16-5-6-22-8-10(16)11(18)15-9(7-17)12(19)21-4;1-10(2,3)16-9(14)11-4-5-15-6-7(11)8(12)13/h9-10,17H,5-8H2,1-4H3,(H,15,18);7H,4-6H2,1-3H3,(H,12,13)/t9-,10?;/m1./s1.
What are the key properties of tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid?
tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid has a molecular weight of 563.60 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 123334419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).