methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate

C16H22N2O3 — CID 129428950

IUPACmethyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccnc1)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21-4)18-14(19)12-8-11(12)10-6-5-7-17-9-10/h5-7,9,11-13H,8H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyVEFPXYWMIYXIOB-XQQFMLRXSA-N
MW290.36 g/mol
LogP1.89
Rot. Bonds4

About methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate

methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate (PubChem CID 129428950) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate
PubChem CID129428950
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccnc1)C(C)(C)C
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21-4)18-14(19)12-8-11(12)10-6-5-7-17-9-10/h5-7,9,11-13H,8H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyVEFPXYWMIYXIOB-XQQFMLRXSA-N
XLogP1.89
TPSA68.29 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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-pyridin-3-yl-N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]cyclopropane-1-carboxamide
CID 58363515
methyl (2S)-3-ethyl-2-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]pentanoate
CID 95782138
methyl (2R)-2-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]-2-pyridin-3-ylacetate
CID 97260167
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
2-pyridin-3-yl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 49323730
cis-(1S,2R)-N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 124840237
(1R)-2-phenyl-N-[(3S)-2,2,5,5-tetramethyl-4-oxohexan-3-yl]cyclopropane-1-carboxamide
CID 58363591
cis-(1S,2R)-N-(1-anilino-2-methyl-1-oxopropan-2-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 95616875
2-phenyl-N-[phenyl(pyridin-3-yl)methyl]cyclopropane-1-carboxamide
CID 86777242
trans-(1S,2S)-N-[(2R)-2-(3-chlorophenyl)-2-methoxypropyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 172583761
ethane;(2R)-N-(2-methoxy-2-methyl-4-oxopentan-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 145466629
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate?
The IUPAC name of methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate (CID 129428950) is methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate?
The canonical SMILES for methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1c1cccnc1)C(C)(C)C.
What is the InChIKey of methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate?
The InChIKey is VEFPXYWMIYXIOB-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)13(15(20)21-4)18-14(19)12-8-11(12)10-6-5-7-17-9-10/h5-7,9,11-13H,8H2,1-4H3,(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate?
methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate has a molecular weight of 290.36 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3-dimethyl-2-[[(1R,2R)-2-pyridin-3-ylcyclopropanecarbonyl]amino]butanoate is sourced from PubChem (CID 129428950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).