methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate

C18H21N3O3 — CID 126748986

IUPACmethyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O3/c1-12-19-9-8-17(20-12)21-10-15(16(11-21)18(22)24-3)13-4-6-14(23-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyMFJIREGRTWOSFU-JKSUJKDBSA-N
MW327.38 g/mol
LogP2.19
Rot. Bonds4

About methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate (PubChem CID 126748986) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
PubChem CID126748986
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O3/c1-12-19-9-8-17(20-12)21-10-15(16(11-21)18(22)24-3)13-4-6-14(23-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyMFJIREGRTWOSFU-JKSUJKDBSA-N
XLogP2.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-2-(5-(3-(methyl(5-methyl-2-phenylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439710
(S)-2-(5-(3-(methyl(5-methyl-2-p-tolylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439711
2-((S)-5-(3-(methyl(5-methyl-2-m-tolylpyrimidin-4-yl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439718
2-((S)-5-(3-((2-(3-ethoxyphenyl)-5-methylpyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439719
(S)-2-(5-(3-((2-(4-ethylphenyl)pyrimidin-4-yl)(methyl)amino)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44439724
2-[4-[(3R)-1-[2-(diethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 86764695
N-ethyl-2-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117709630
N-ethyl-2-[4-[(3R)-1-[2-[methyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117709631
N-ethyl-2-[4-[(3R)-1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117709634
N-ethyl-2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]propanamide
CID 117710968
Ethyl 1-[(2-amino-5-pyrimidinyl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 16190500
Ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate
CID 16187295

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate (CID 126748986) is methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(c2ccnc(C)n2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate?
The InChIKey is MFJIREGRTWOSFU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-19-9-8-17(20-12)21-10-15(16(11-21)18(22)24-3)13-4-6-14(23-2)7-5-13/h4-9,15-16H,10-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 126748986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).