1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C18H22N2O5 — CID 129466552

IUPAC1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(NC(=O)C3(C(=O)O)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C18H22N2O5/c1-11-9-20(10-12(2)25-11)15(21)13-3-5-14(6-4-13)19-16(22)18(7-8-18)17(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H,23,24)/t11-,12+
InChIKeyAPFSFAWYGPZSON-TXEJJXNPSA-N
MW346.38 g/mol
LogP1.74
Rot. Bonds4

About 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129466552) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129466552
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(NC(=O)C3(C(=O)O)CC3)cc2)C[C@H](C)O1
InChIInChI=1S/C18H22N2O5/c1-11-9-20(10-12(2)25-11)15(21)13-3-5-14(6-4-13)19-16(22)18(7-8-18)17(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H,23,24)/t11-,12+
InChIKeyAPFSFAWYGPZSON-TXEJJXNPSA-N
XLogP1.74
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119744203
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975409
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119744220
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
2-(cyclopropylmethylamino)-N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]acetamide
CID 119744229
(2,6-dimethylmorpholin-4-yl)-[4-(propylamino)phenyl]methanone
CID 62170653
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 129466552) is 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(NC(=O)C3(C(=O)O)CC3)cc2)C[C@H](C)O1.
What is the InChIKey of 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is APFSFAWYGPZSON-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-9-20(10-12(2)25-11)15(21)13-3-5-14(6-4-13)19-16(22)18(7-8-18)17(23)24/h3-6,11-12H,7-10H2,1-2H3,(H,19,22)(H,23,24)/t11-,12+.
What are the key properties of 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).