methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate

C16H22N2O3 — CID 63107678

IUPACmethyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccccc1NC(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)17-13-8-5-4-7-12(13)15(19)18-10-6-9-14(18)16(20)21-3/h4-5,7-8,11,14,17H,6,9-10H2,1-3H3
InChIKeyKGYJZRCLDKYQQG-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.28
Rot. Bonds4

About methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate

methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 63107678) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
PubChem CID63107678
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1ccccc1NC(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)17-13-8-5-4-7-12(13)15(19)18-10-6-9-14(18)16(20)21-3/h4-5,7-8,11,14,17H,6,9-10H2,1-3H3
InChIKeyKGYJZRCLDKYQQG-UHFFFAOYSA-N
XLogP2.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(methylamino)benzoyl]piperidine-2-carboxylate
CID 61377854
methyl 1-(2-chlorobenzoyl)piperidine-2-carboxylate
CID 115280036
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 43410027
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(propan-2-ylamino)phenyl]methanone
CID 63108568
methyl 1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 78925496
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
(4-hydroxypiperidin-1-yl)-[2-(propan-2-ylamino)phenyl]methanone
CID 63107586
methyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80975676
methyl (2R)-1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 81002507
methyl (2S)-1-(2-cyanopyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 134845489

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate (CID 63107678) is methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1ccccc1NC(C)C.
What is the InChIKey of methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is KGYJZRCLDKYQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)17-13-8-5-4-7-12(13)15(19)18-10-6-9-14(18)16(20)21-3/h4-5,7-8,11,14,17H,6,9-10H2,1-3H3.
What are the key properties of methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 63107678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).