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

C45H56N2O7 — CID 66724150

IUPACtert-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
SMILESCOC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccc(-c3ccccc3CCNC(=O)OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C45H56N2O7/c1-32(28-51-6)29-52-30-35-16-19-38(20-17-35)45(50)23-25-47(43(49)54-44(3,4)5)27-41(45)39-21-18-37(26-33(39)2)40-15-11-10-14-36(40)22-24-46-42(48)53-31-34-12-8-7-9-13-34/h7-21,26,32,41,50H,22-25,27-31H2,1-6H3,(H,46,48)/t32-,41+,45-/m0/s1
InChIKeyUNVDPHVGESTCSG-QPZXNEFKSA-N
MW736.95 g/mol
LogP8.54
Rot. Bonds14

About 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

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 (PubChem CID 66724150) has the molecular formula C45H56N2O7 and a molecular weight of 736.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66724150
Molecular FormulaC45H56N2O7
Molecular Weight736.95 g/mol
Exact Mass736.41
IUPAC Nametert-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
SMILESCOC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccc(-c3ccccc3CCNC(=O)OCc3ccccc3)cc2C)cc1
InChIInChI=1S/C45H56N2O7/c1-32(28-51-6)29-52-30-35-16-19-38(20-17-35)45(50)23-25-47(43(49)54-44(3,4)5)27-41(45)39-21-18-37(26-33(39)2)40-15-11-10-14-36(40)22-24-46-42(48)53-31-34-12-8-7-9-13-34/h7-21,26,32,41,50H,22-25,27-31H2,1-6H3,(H,46,48)/t32-,41+,45-/m0/s1
InChIKeyUNVDPHVGESTCSG-QPZXNEFKSA-N
XLogP8.54
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-bromo-1,2-oxazol-3-yl]-4-[4-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 66724341
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
tert-butyl (3S,4S)-4-hydroxy-4-[4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68509459
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3R,4R)-3-[5-[2-(2-acetamidoethyl)phenyl]-4-(1-hydroxyethyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 140575405
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
benzyl N-[2-[2-(3-aminophenyl)phenyl]ethyl]carbamate
CID 170456529
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2ccc(-c3ccccc3CCNC(=O)OCc3ccccc3)cc2C)cc1.
What is the InChIKey of 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?
The InChIKey is UNVDPHVGESTCSG-QPZXNEFKSA-N. The full InChI is InChI=1S/C45H56N2O7/c1-32(28-51-6)29-52-30-35-16-19-38(20-17-35)45(50)23-25-47(43(49)54-44(3,4)5)27-41(45)39-21-18-37(26-33(39)2)40-15-11-10-14-36(40)22-24-46-42(48)53-31-34-12-8-7-9-13-34/h7-21,26,32,41,50H,22-25,27-31H2,1-6H3,(H,46,48)/t32-,41+,45-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 736.95 g/mol, XLogP of 8.54, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66724150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).