tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

C34H42BrNO5 — CID 54514912

IUPACtert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(CBr)cc2)C1
InChIInChI=1S/C34H42BrNO5/c1-34(2,3)41-33(37)36-19-18-31(32(23-36)40-25-28-12-10-26(22-35)11-13-28)29-14-16-30(17-15-29)39-21-7-20-38-24-27-8-5-4-6-9-27/h4-6,8-17,31-32H,7,18-25H2,1-3H3
InChIKeyYLTAHHRBVNPWQC-UHFFFAOYSA-N
MW624.62 g/mol
LogP7.88
Rot. Bonds12

About tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (PubChem CID 54514912) has the molecular formula C34H42BrNO5 and a molecular weight of 624.62 g/mol. Its IUPAC name is tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
PubChem CID54514912
Molecular FormulaC34H42BrNO5
Molecular Weight624.62 g/mol
Exact Mass623.22
IUPAC Nametert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(CBr)cc2)C1
InChIInChI=1S/C34H42BrNO5/c1-34(2,3)41-33(37)36-19-18-31(32(23-36)40-25-28-12-10-26(22-35)11-13-28)29-14-16-30(17-15-29)39-21-7-20-38-24-27-8-5-4-6-9-27/h4-6,8-17,31-32H,7,18-25H2,1-3H3
InChIKeyYLTAHHRBVNPWQC-UHFFFAOYSA-N
XLogP7.88
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127405
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
CID 68505117
tert-butyl 4-(furan-3-yl)-3-phenylmethoxypiperidine-1-carboxylate
CID 69225070
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate (CID 54514912) is tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc(CBr)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
The InChIKey is YLTAHHRBVNPWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrNO5/c1-34(2,3)41-33(37)36-19-18-31(32(23-36)40-25-28-12-10-26(22-35)11-13-28)29-14-16-30(17-15-29)39-21-7-20-38-24-27-8-5-4-6-9-27/h4-6,8-17,31-32H,7,18-25H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate has a molecular weight of 624.62 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54514912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).