tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate

C16H25N3O2 — CID 129171722

IUPACtert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate
SMILESCC1=CC(N2CCN(C(=O)OC(C)(C)C)CC2)C=CN=C1
InChIInChI=1S/C16H25N3O2/c1-13-11-14(5-6-17-12-13)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyLWKLGTPIOXPYRH-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate

tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate (PubChem CID 129171722) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate
PubChem CID129171722
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate
SMILESCC1=CC(N2CCN(C(=O)OC(C)(C)C)CC2)C=CN=C1
InChIInChI=1S/C16H25N3O2/c1-13-11-14(5-6-17-12-13)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyLWKLGTPIOXPYRH-UHFFFAOYSA-N
XLogP2.45
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82123805
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CID 153468131
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
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CID 57478584
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CID 118685810
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl 4-[(7S)-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]piperazine-1-carboxylate
CID 67986525
4-O-tert-butyl 1-O-(4-methylphenyl) piperazine-1,4-dicarboxylate
CID 89003645
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
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tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate (CID 129171722) is tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate is CC1=CC(N2CCN(C(=O)OC(C)(C)C)CC2)C=CN=C1.
What is the InChIKey of tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate?
The InChIKey is LWKLGTPIOXPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-11-14(5-6-17-12-13)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methyl-4H-azepin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 129171722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).