tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate

C19H28N6O2 — CID 166365699

IUPACtert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate
SMILESCn1nnnc1C1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28N6O2/c1-18(2,3)27-17(26)25-12-10-19(11-13-25,16-21-22-23-24(16)4)20-14-15-8-6-5-7-9-15/h5-9,20H,10-14H2,1-4H3
InChIKeySSHVGEYXESFWAG-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate (PubChem CID 166365699) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate
PubChem CID166365699
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Nametert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate
SMILESCn1nnnc1C1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28N6O2/c1-18(2,3)27-17(26)25-12-10-19(11-13-25,16-21-22-23-24(16)4)20-14-15-8-6-5-7-9-15/h5-9,20H,10-14H2,1-4H3
InChIKeySSHVGEYXESFWAG-UHFFFAOYSA-N
XLogP2.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
2-[3-(benzylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 103082296
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(benzylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 126847748
tert-butyl 4-[(R)-(1-methyltetrazol-5-yl)-phenylmethyl]piperazine-1-carboxylate
CID 126455554
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
CID 104956392
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate (CID 166365699) is tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate is Cn1nnnc1C1(NCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate?
The InChIKey is SSHVGEYXESFWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-18(2,3)27-17(26)25-12-10-19(11-13-25,16-21-22-23-24(16)4)20-14-15-8-6-5-7-9-15/h5-9,20H,10-14H2,1-4H3.
What are the key properties of tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzylamino)-4-(1-methyltetrazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 166365699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).