tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate

C29H36N2O5 — CID 57265518

IUPACtert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(OCCCO)cc2)[C@@H](OCc2ccc3cccnc3c2)C1
InChIInChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)31-15-13-25(22-9-11-24(12-10-22)34-17-5-16-32)27(19-31)35-20-21-7-8-23-6-4-14-30-26(23)18-21/h4,6-12,14,18,25,27,32H,5,13,15-17,19-20H2,1-3H3/t25-,27+/m1/s1
InChIKeyOGZOGFKVSISYQA-VPUSJEBWSA-N
MW492.62 g/mol
LogP5.31
Rot. Bonds8

About tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate

tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate (PubChem CID 57265518) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
PubChem CID57265518
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Nametert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(OCCCO)cc2)[C@@H](OCc2ccc3cccnc3c2)C1
InChIInChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)31-15-13-25(22-9-11-24(12-10-22)34-17-5-16-32)27(19-31)35-20-21-7-8-23-6-4-14-30-26(23)18-21/h4,6-12,14,18,25,27,32H,5,13,15-17,19-20H2,1-3H3/t25-,27+/m1/s1
InChIKeyOGZOGFKVSISYQA-VPUSJEBWSA-N
XLogP5.31
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787562
tert-butyl 3-[4-(oxan-2-yloxy)butoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 139787549
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787611
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate (CID 57265518) is tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(OCCCO)cc2)[C@@H](OCc2ccc3cccnc3c2)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is OGZOGFKVSISYQA-VPUSJEBWSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-29(2,3)36-28(33)31-15-13-25(22-9-11-24(12-10-22)34-17-5-16-32)27(19-31)35-20-21-7-8-23-6-4-14-30-26(23)18-21/h4,6-12,14,18,25,27,32H,5,13,15-17,19-20H2,1-3H3/t25-,27+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 5.31, 8 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-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 57265518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).