tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

C19H29ClN2O3 — CID 135320754

IUPACtert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-14(2)24-17-12-15(6-7-16(17)20)13-21-8-10-22(11-9-21)18(23)25-19(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyJNMNVOOXRACAEJ-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 135320754) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID135320754
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Nametert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)Oc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C19H29ClN2O3/c1-14(2)24-17-12-15(6-7-16(17)20)13-21-8-10-22(11-9-21)18(23)25-19(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyJNMNVOOXRACAEJ-UHFFFAOYSA-N
XLogP4.18
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
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CID 103616556
[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75492954
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[3-fluoro-4-[(4-propan-2-yloxyphenoxy)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 140599223
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
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CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylbenzoic acid
CID 118695318
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 4-[[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 126540077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate (CID 135320754) is tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is CC(C)Oc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JNMNVOOXRACAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-14(2)24-17-12-15(6-7-16(17)20)13-21-8-10-22(11-9-21)18(23)25-19(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 368.91 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).