tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate

C31H36ClN3O3 — CID 66724315

IUPACtert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C31H36ClN3O3/c1-21(36)34-16-13-22-8-5-6-10-25(22)23-11-12-27(29(32)18-23)28-20-35(30(37)38-31(2,3)4)17-14-26(28)24-9-7-15-33-19-24/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,34,36)/t26-,28+/m1/s1
InChIKeyLOMIVSVGLWRVSB-IAPPQJPRSA-N
MW534.10 g/mol
LogP6.59
Rot. Bonds6

About tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate

tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate (PubChem CID 66724315) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
PubChem CID66724315
Molecular FormulaC31H36ClN3O3
Molecular Weight534.10 g/mol
Exact Mass533.24
IUPAC Nametert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
SMILESCC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C31H36ClN3O3/c1-21(36)34-16-13-22-8-5-6-10-25(22)23-11-12-27(29(32)18-23)28-20-35(30(37)38-31(2,3)4)17-14-26(28)24-9-7-15-33-19-24/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,34,36)/t26-,28+/m1/s1
InChIKeyLOMIVSVGLWRVSB-IAPPQJPRSA-N
XLogP6.59
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 123505528
tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 123446414
tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate
CID 123933065
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-[2-(2-acetamidoethyl)-4-chloro-5-methylphenyl]piperidine-1-carboxylate
CID 91282254
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 3-[2-[2-(2-acetamidoethyl)phenoxy]ethoxy]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 68503954
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate (CID 66724315) is tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate is CC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccnc2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The InChIKey is LOMIVSVGLWRVSB-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-21(36)34-16-13-22-8-5-6-10-25(22)23-11-12-27(29(32)18-23)28-20-35(30(37)38-31(2,3)4)17-14-26(28)24-9-7-15-33-19-24/h5-12,15,18-19,26,28H,13-14,16-17,20H2,1-4H3,(H,34,36)/t26-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate has a molecular weight of 534.10 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate is sourced from PubChem (CID 66724315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).