tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate

C23H35NO6 — CID 71559736

IUPACtert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CO)c1cccc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35NO6/c1-16-14-24(19(26)29-21(2,3)4)12-11-23(16,15-25)17-9-8-10-18(13-17)28-20(27)30-22(5,6)7/h8-10,13,16,25H,11-12,14-15H2,1-7H3/t16-,23+/m0/s1
InChIKeyRIXWYYYDJCYFMH-QMHKHESXSA-N
MW421.53 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate (PubChem CID 71559736) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
PubChem CID71559736
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Nametert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CO)c1cccc(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H35NO6/c1-16-14-24(19(26)29-21(2,3)4)12-11-23(16,15-25)17-9-8-10-18(13-17)28-20(27)30-22(5,6)7/h8-10,13,16,25H,11-12,14-15H2,1-7H3/t16-,23+/m0/s1
InChIKeyRIXWYYYDJCYFMH-QMHKHESXSA-N
XLogP4.51
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
CID 10546686
tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 101159302
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
2-cyano-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-yloxyphenyl)piperidin-4-yl]acetic acid
CID 58728708
tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4,6-dimethyl-3-oxo-8-azaspiro[4.5]dec-1-ene-8-carboxylate
CID 176829956
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate (CID 71559736) is tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(CO)c1cccc(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate?
The InChIKey is RIXWYYYDJCYFMH-QMHKHESXSA-N. The full InChI is InChI=1S/C23H35NO6/c1-16-14-24(19(26)29-21(2,3)4)12-11-23(16,15-25)17-9-8-10-18(13-17)28-20(27)30-22(5,6)7/h8-10,13,16,25H,11-12,14-15H2,1-7H3/t16-,23+/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate has a molecular weight of 421.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(hydroxymethyl)-3-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71559736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).