tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate

C21H33N5O2 — CID 159721895

IUPACtert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]C(C)(C)c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C21H33N5O2/c1-14(2)17-13-25(19(27)28-20(4,5)6)10-11-26(17)18-23-12-16(15(3)24-18)21(7,8)22-9/h12,14,17H,10-11,13H2,1-8H3/t17-/m0/s1
InChIKeyDVUGEAUXIPRDEZ-KRWDZBQOSA-N
MW387.53 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate

tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 159721895) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID159721895
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Nametert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
SMILES[C-]#[N+]C(C)(C)c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C21H33N5O2/c1-14(2)17-13-25(19(27)28-20(4,5)6)10-11-26(17)18-23-12-16(15(3)24-18)21(7,8)22-9/h12,14,17H,10-11,13H2,1-8H3/t17-/m0/s1
InChIKeyDVUGEAUXIPRDEZ-KRWDZBQOSA-N
XLogP4.02
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-[5-(2-cyanopropan-2-yl)-4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate
CID 150371570
tert-butyl (3R)-4-(2-methoxy-4-pyridinyl)-3-propan-2-ylpiperazine-1-carboxylate
CID 118872027
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
(2R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95731983
tert-butyl (3S)-3-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442298
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
tert-butyl 4-methyl-3-propan-2-ylpiperazine-1-carboxylate tritetrafluoroborate
CID 174172881
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl (3aR,6aR)-2-(5-propan-2-yloxypyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 169123422
(2R)-1-(4-chloro-6-methylpyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97176306
tert-butyl (3R)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171587811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate (CID 159721895) is tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate is [C-]#[N+]C(C)(C)c1cnc(N2CCN(C(=O)OC(C)(C)C)C[C@H]2C(C)C)nc1C.
What is the InChIKey of tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is DVUGEAUXIPRDEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-14(2)17-13-25(19(27)28-20(4,5)6)10-11-26(17)18-23-12-16(15(3)24-18)21(7,8)22-9/h12,14,17H,10-11,13H2,1-8H3/t17-/m0/s1.
What are the key properties of tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[5-(2-isocyanopropan-2-yl)-4-methylpyrimidin-2-yl]-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 159721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).