propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

C27H31N3O4 — CID 71203722

IUPACpropan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOc1ccc(Oc2cccc(CN[C@H]3CCN(c4ncccc4C(=O)OC(C)C)C3)c2)cc1
InChIInChI=1S/C27H31N3O4/c1-19(2)33-27(31)25-8-5-14-28-26(25)30-15-13-21(18-30)29-17-20-6-4-7-24(16-20)34-23-11-9-22(32-3)10-12-23/h4-12,14,16,19,21,29H,13,15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyMMMNZBFGGGWPNF-NRFANRHFSA-N
MW461.56 g/mol
LogP4.82
Rot. Bonds9

About propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 71203722) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID71203722
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namepropan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOc1ccc(Oc2cccc(CN[C@H]3CCN(c4ncccc4C(=O)OC(C)C)C3)c2)cc1
InChIInChI=1S/C27H31N3O4/c1-19(2)33-27(31)25-8-5-14-28-26(25)30-15-13-21(18-30)29-17-20-6-4-7-24(16-20)34-23-11-9-22(32-3)10-12-23/h4-12,14,16,19,21,29H,13,15,17-18H2,1-3H3/t21-/m0/s1
InChIKeyMMMNZBFGGGWPNF-NRFANRHFSA-N
XLogP4.82
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323448
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746
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CID 67324269
propan-2-yl 2-[4-[[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322731
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CID 133468919
propan-2-yl 2-(2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl)pyridine-3-carboxylate
CID 75522944
propan-2-yl 2-[3-[(5-ethylthiophen-2-yl)methyl-methylarsanyl]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 87376536
propan-2-yl 2-[(3R)-3-[[3-[[1-(2-chloro-6-fluorophenyl)propan-2-ylamino]methyl]phenyl]methyl-ethylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 71203722) is propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is COc1ccc(Oc2cccc(CN[C@H]3CCN(c4ncccc4C(=O)OC(C)C)C3)c2)cc1.
What is the InChIKey of propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is MMMNZBFGGGWPNF-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19(2)33-27(31)25-8-5-14-28-26(25)30-15-13-21(18-30)29-17-20-6-4-7-24(16-20)34-23-11-9-22(32-3)10-12-23/h4-12,14,16,19,21,29H,13,15,17-18H2,1-3H3/t21-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S)-3-[[3-(4-methoxyphenoxy)phenyl]methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 71203722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).