(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C27H33Cl2N3O5 — CID 67148968

IUPAC(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)O)cn3)C2)c(Cl)c1
InChIInChI=1S/C27H33Cl2N3O5/c1-16-11-21(28)24(22(29)12-16)36-18-7-9-31(14-18)23-6-5-17(13-30-23)19-8-10-32(15-20(19)25(33)34)26(35)37-27(2,3)4/h5-6,11-13,18-20H,7-10,14-15H2,1-4H3,(H,33,34)/t18-,19-,20+/m0/s1
InChIKeyROAYWDYLRCOUSI-SLFFLAALSA-N
MW550.48 g/mol
LogP5.78
Rot. Bonds5

About (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 67148968) has the molecular formula C27H33Cl2N3O5 and a molecular weight of 550.48 g/mol. Its IUPAC name is (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID67148968
Molecular FormulaC27H33Cl2N3O5
Molecular Weight550.48 g/mol
Exact Mass549.18
IUPAC Name(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)O)cn3)C2)c(Cl)c1
InChIInChI=1S/C27H33Cl2N3O5/c1-16-11-21(28)24(22(29)12-16)36-18-7-9-31(14-18)23-6-5-17(13-30-23)19-8-10-32(15-20(19)25(33)34)26(35)37-27(2,3)4/h5-6,11-13,18-20H,7-10,14-15H2,1-4H3,(H,33,34)/t18-,19-,20+/m0/s1
InChIKeyROAYWDYLRCOUSI-SLFFLAALSA-N
XLogP5.78
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 67148968) is (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cc1cc(Cl)c(O[C@H]2CCN(c3ccc([C@@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4C(=O)O)cn3)C2)c(Cl)c1.
What is the InChIKey of (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is ROAYWDYLRCOUSI-SLFFLAALSA-N. The full InChI is InChI=1S/C27H33Cl2N3O5/c1-16-11-21(28)24(22(29)12-16)36-18-7-9-31(14-18)23-6-5-17(13-30-23)19-8-10-32(15-20(19)25(33)34)26(35)37-27(2,3)4/h5-6,11-13,18-20H,7-10,14-15H2,1-4H3,(H,33,34)/t18-,19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 550.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[6-[(3S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-3-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67148968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).