tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate

C19H29IN2O3 — CID 170456420

IUPACtert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccccc1I
InChIInChI=1S/C19H29IN2O3/c1-15-14-22(18(23)25-19(2,3)4)12-11-21(15)10-7-13-24-17-9-6-5-8-16(17)20/h5-6,8-9,15H,7,10-14H2,1-4H3/t15-/m0/s1
InChIKeyNNJSNWWHLXDXQN-HNNXBMFYSA-N
MW460.36 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate (PubChem CID 170456420) has the molecular formula C19H29IN2O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
PubChem CID170456420
Molecular FormulaC19H29IN2O3
Molecular Weight460.36 g/mol
Exact Mass460.12
IUPAC Nametert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccccc1I
InChIInChI=1S/C19H29IN2O3/c1-15-14-22(18(23)25-19(2,3)4)12-11-21(15)10-7-13-24-17-9-6-5-8-16(17)20/h5-6,8-9,15H,7,10-14H2,1-4H3/t15-/m0/s1
InChIKeyNNJSNWWHLXDXQN-HNNXBMFYSA-N
XLogP4.00
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
CID 171115693
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl (3S)-4-(4-hydroxybutyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(4-oxobutyl)piperazine-1-carboxylate
CID 157063103
tert-butyl (3R)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429765
tert-butyl (3S)-4-[(2-iodophenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 165429766
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (3R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methylpiperazine-1-carboxylate
CID 58007307
tert-butyl (3R)-4-[(2-bromophenyl)-dihydroxymethyl]-3-methylpiperazine-1-carboxylate
CID 90329845
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate (CID 170456420) is tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1CCCOc1ccccc1I.
What is the InChIKey of tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NNJSNWWHLXDXQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29IN2O3/c1-15-14-22(18(23)25-19(2,3)4)12-11-21(15)10-7-13-24-17-9-6-5-8-16(17)20/h5-6,8-9,15H,7,10-14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[3-(2-iodophenoxy)propyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170456420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).