tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate

C18H26N6O2 — CID 126455554

IUPACtert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
SMILESCn1nnnc1[C@@H](c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)15(14-8-6-5-7-9-14)16-19-20-21-22(16)4/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1
InChIKeyPIHPWKGGBBOCDU-OAHLLOKOSA-N
MW358.45 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate

tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 126455554) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID126455554
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
SMILESCn1nnnc1[C@@H](c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)15(14-8-6-5-7-9-14)16-19-20-21-22(16)4/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1
InChIKeyPIHPWKGGBBOCDU-OAHLLOKOSA-N
XLogP1.85
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 7-[(1-methyltetrazol-5-yl)-phenylmethyl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 167408279
tert-butyl 4-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]piperazine-1-carboxylate;methane
CID 167645921
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[(6-hydroxy-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 91823106
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
tert-butyl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate;dichloromethane;1-(dipyridin-3-ylmethyl)piperazine
CID 157457132
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate
CID 166365699
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate (CID 126455554) is tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate is Cn1nnnc1[C@@H](c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is PIHPWKGGBBOCDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)15(14-8-6-5-7-9-14)16-19-20-21-22(16)4/h5-9,15H,10-13H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate?
tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 126455554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).