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

C31H37ClN2O3 — CID 123505528

IUPACtert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C31H37ClN2O3/c1-31(2,3)37-30(35)34-17-15-26(24-10-7-16-33-20-24)28(21-34)27-14-13-23(19-29(27)32)25-12-6-5-9-22(25)11-8-18-36-4/h5-7,9-10,12-14,16,19-20,26,28H,8,11,15,17-18,21H2,1-4H3/t26-,28+/m1/s1
InChIKeyCCVUVNNZZVSLCY-IAPPQJPRSA-N
MW521.10 g/mol
LogP7.49
Rot. Bonds7

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

tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate (PubChem CID 123505528) has the molecular formula C31H37ClN2O3 and a molecular weight of 521.10 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
PubChem CID123505528
Molecular FormulaC31H37ClN2O3
Molecular Weight521.10 g/mol
Exact Mass520.25
IUPAC Nametert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
SMILESCOCCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccnc2)c(Cl)c1
InChIInChI=1S/C31H37ClN2O3/c1-31(2,3)37-30(35)34-17-15-26(24-10-7-16-33-20-24)28(21-34)27-14-13-23(19-29(27)32)25-12-6-5-9-22(25)11-8-18-36-4/h5-7,9-10,12-14,16,19-20,26,28H,8,11,15,17-18,21H2,1-4H3/t26-,28+/m1/s1
InChIKeyCCVUVNNZZVSLCY-IAPPQJPRSA-N
XLogP7.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4S)-3-[4-[2-(2-acetamidoethyl)phenyl]-2-chlorophenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 66724315
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 (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 (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3S,4R)-3-(dihydroxymethyl)-4-pyridin-3-ylpyrrolidine-1-carboxylate
CID 145050678
tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl (3R,4S)-3-[[4-chloro-3-[3-methoxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-cyclopropylcarbamoyl]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 58005520
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate (CID 123505528) is tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate is COCCCc1ccccc1-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-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
The InChIKey is CCVUVNNZZVSLCY-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H37ClN2O3/c1-31(2,3)37-30(35)34-17-15-26(24-10-7-16-33-20-24)28(21-34)27-14-13-23(19-29(27)32)25-12-6-5-9-22(25)11-8-18-36-4/h5-7,9-10,12-14,16,19-20,26,28H,8,11,15,17-18,21H2,1-4H3/t26-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate has a molecular weight of 521.10 g/mol, XLogP of 7.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate is sourced from PubChem (CID 123505528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).