tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C24H32N4O4 — CID 164850751

IUPACtert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCn1nccc1C1(CNC(=O)OCc2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C24H32N4O4/c1-23(2,3)32-22(30)28-13-11-18-19(14-28)24(18,20-10-12-26-27(20)4)16-25-21(29)31-15-17-8-6-5-7-9-17/h5-10,12,18-19H,11,13-16H2,1-4H3,(H,25,29)
InChIKeyJTJUIHFZKAPYTL-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 164850751) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID164850751
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCn1nccc1C1(CNC(=O)OCc2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C24H32N4O4/c1-23(2,3)32-22(30)28-13-11-18-19(14-28)24(18,20-10-12-26-27(20)4)16-25-21(29)31-15-17-8-6-5-7-9-17/h5-10,12,18-19H,11,13-16H2,1-4H3,(H,25,29)
InChIKeyJTJUIHFZKAPYTL-UHFFFAOYSA-N
XLogP3.47
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

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CID 68809547
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tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
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CID 70371401
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
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tert-butyl 4,4-difluoro-3-[2-(phenylmethoxycarbonylaminomethyl)-4-pyridinyl]piperidine-1-carboxylate
CID 164734647
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 164850751) is tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is Cn1nccc1C1(CNC(=O)OCc2ccccc2)C2CCN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is JTJUIHFZKAPYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-23(2,3)32-22(30)28-13-11-18-19(14-28)24(18,20-10-12-26-27(20)4)16-25-21(29)31-15-17-8-6-5-7-9-17/h5-10,12,18-19H,11,13-16H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-methylpyrazol-3-yl)-7-(phenylmethoxycarbonylaminomethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 164850751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).