tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

C33H40ClN3O5 — CID 123446414

IUPACtert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
SMILESCCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C33H40ClN3O5/c1-6-41-31(39)35-16-13-22-9-7-8-10-25(22)23-11-12-27(29(34)19-23)28-21-37(32(40)42-33(2,3)4)18-15-26(28)24-14-17-36(5)30(38)20-24/h7-12,14,17,19-20,26,28H,6,13,15-16,18,21H2,1-5H3,(H,35,39)/t26-,28+/m1/s1
InChIKeyBEZGEAGLSGAIEW-IAPPQJPRSA-N
MW594.15 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate (PubChem CID 123446414) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
PubChem CID123446414
Molecular FormulaC33H40ClN3O5
Molecular Weight594.15 g/mol
Exact Mass593.27
IUPAC Nametert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
SMILESCCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C33H40ClN3O5/c1-6-41-31(39)35-16-13-22-9-7-8-10-25(22)23-11-12-27(29(34)19-23)28-21-37(32(40)42-33(2,3)4)18-15-26(28)24-14-17-36(5)30(38)20-24/h7-12,14,17,19-20,26,28H,6,13,15-16,18,21H2,1-5H3,(H,35,39)/t26-,28+/m1/s1
InChIKeyBEZGEAGLSGAIEW-IAPPQJPRSA-N
XLogP6.50
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.15
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]-4-pyridin-3-ylpiperidine-1-carboxylate
CID 123505528
1-O-tert-butyl 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843
tert-butyl (3S,4S)-4-(1H-benzimidazol-4-yl)-3-[2-chloro-4-[2-(3-methoxypropyl)phenyl]phenyl]piperidine-1-carboxylate
CID 123933065
1-O-tert-butyl 3-O-ethyl 4-(1-ethyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062253
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3S,4R)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[2-methyl-4-[2-[2-(phenylmethoxycarbonylamino)ethyl]phenyl]phenyl]piperidine-1-carboxylate
CID 66724150
tert-butyl (3R,4S)-3-[(3-benzoyl-5-bromophenyl)methyl-cyclopropylcarbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate
CID 66900125
ethyl 3-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoate
CID 10715833

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.
What is the InChIKey of tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
The InChIKey is BEZGEAGLSGAIEW-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-6-41-31(39)35-16-13-22-9-7-8-10-25(22)23-11-12-27(29(34)19-23)28-21-37(32(40)42-33(2,3)4)18-15-26(28)24-14-17-36(5)30(38)20-24/h7-12,14,17,19-20,26,28H,6,13,15-16,18,21H2,1-5H3,(H,35,39)/t26-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate has a molecular weight of 594.15 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[2-chloro-4-[2-[2-(ethoxycarbonylamino)ethyl]phenyl]phenyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 123446414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).