tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol

C43H56N4O6 — CID 157086129

IUPACtert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1
InChIInChI=1S/C24H32N2O4.C19H24N2O2/c1-24(2,3)30-23(28)26-11-5-10-21(26)17-29-22-14-20(15-25-16-22)19-9-4-7-18(13-19)8-6-12-27;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h4,7,9,13-16,21,27H,5-6,8,10-12,17H2,1-3H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t21-;18-/m00/s1
InChIKeyAECLOHVPPHBLOO-WPNSFFRFSA-N
MW724.94 g/mol
LogP7.26
Rot. Bonds14

About tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol

tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol (PubChem CID 157086129) has the molecular formula C43H56N4O6 and a molecular weight of 724.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
PubChem CID157086129
Molecular FormulaC43H56N4O6
Molecular Weight724.94 g/mol
Exact Mass724.42
IUPAC Nametert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1
InChIInChI=1S/C24H32N2O4.C19H24N2O2/c1-24(2,3)30-23(28)26-11-5-10-21(26)17-29-22-14-20(15-25-16-22)19-9-4-7-18(13-19)8-6-12-27;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h4,7,9,13-16,21,27H,5-6,8,10-12,17H2,1-3H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t21-;18-/m00/s1
InChIKeyAECLOHVPPHBLOO-WPNSFFRFSA-N
XLogP7.26
TPSA126.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.94
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The IUPAC name of tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol (CID 157086129) is tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The canonical SMILES for tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol is CC(C)(C)OC(=O)N1CCC[C@H]1COc1cncc(-c2cccc(CCCO)c2)c1.OCCCc1cccc(-c2cncc(OC[C@@H]3CCCN3)c2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
The InChIKey is AECLOHVPPHBLOO-WPNSFFRFSA-N. The full InChI is InChI=1S/C24H32N2O4.C19H24N2O2/c1-24(2,3)30-23(28)26-11-5-10-21(26)17-29-22-14-20(15-25-16-22)19-9-4-7-18(13-19)8-6-12-27;22-9-3-5-15-4-1-6-16(10-15)17-11-19(13-20-12-17)23-14-18-7-2-8-21-18/h4,7,9,13-16,21,27H,5-6,8,10-12,17H2,1-3H3;1,4,6,10-13,18,21-22H,2-3,5,7-9,14H2/t21-;18-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol?
tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol has a molecular weight of 724.94 g/mol, XLogP of 7.26, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol is sourced from PubChem (CID 157086129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).