tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

C25H33IN2O4 — CID 176508059

IUPACtert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H33IN2O4/c1-18-15-27(11-12-28(18)24(29)32-25(2,3)4)16-20-13-21(26)23(22(14-20)30-5)31-17-19-9-7-6-8-10-19/h6-10,13-14,18H,11-12,15-17H2,1-5H3/t18-/m1/s1
InChIKeyAAPKMODZVUBXAT-GOSISDBHSA-N
MW552.45 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176508059) has the molecular formula C25H33IN2O4 and a molecular weight of 552.45 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID176508059
Molecular FormulaC25H33IN2O4
Molecular Weight552.45 g/mol
Exact Mass552.15
IUPAC Nametert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc(I)c1OCc1ccccc1
InChIInChI=1S/C25H33IN2O4/c1-18-15-27(11-12-28(18)24(29)32-25(2,3)4)16-20-13-21(26)23(22(14-20)30-5)31-17-19-9-7-6-8-10-19/h6-10,13-14,18H,11-12,15-17H2,1-5H3/t18-/m1/s1
InChIKeyAAPKMODZVUBXAT-GOSISDBHSA-N
XLogP5.32
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
1-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperidine
CID 176508041
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate
CID 166459954
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 176508059) is tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is COc1cc(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cc(I)c1OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AAPKMODZVUBXAT-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33IN2O4/c1-18-15-27(11-12-28(18)24(29)32-25(2,3)4)16-20-13-21(26)23(22(14-20)30-5)31-17-19-9-7-6-8-10-19/h6-10,13-14,18H,11-12,15-17H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 552.45 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176508059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).