tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate

C29H40N2O4 — CID 100962797

IUPACtert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OCC1=NN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C29H40N2O4/c1-19(2)22-15-14-20(3)17-25(22)34-18-23-26(24-13-10-16-33-24)27(21-11-8-7-9-12-21)31(30-23)28(32)35-29(4,5)6/h7-13,16,19-20,22,25-27H,14-15,17-18H2,1-6H3/t20-,22?,25-,26+,27+/m1/s1
InChIKeyXZGNHMYRIYATKX-SBRLQTHZSA-N
MW480.65 g/mol
LogP7.19
Rot. Bonds6

About tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate

tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate (PubChem CID 100962797) has the molecular formula C29H40N2O4 and a molecular weight of 480.65 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate
PubChem CID100962797
Molecular FormulaC29H40N2O4
Molecular Weight480.65 g/mol
Exact Mass480.30
IUPAC Nametert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OCC1=NN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C29H40N2O4/c1-19(2)22-15-14-20(3)17-25(22)34-18-23-26(24-13-10-16-33-24)27(21-11-8-7-9-12-21)31(30-23)28(32)35-29(4,5)6/h7-13,16,19-20,22,25-27H,14-15,17-18H2,1-6H3/t20-,22?,25-,26+,27+/m1/s1
InChIKeyXZGNHMYRIYATKX-SBRLQTHZSA-N
XLogP7.19
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate (CID 100962797) is tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate is CC(C)C1CC[C@@H](C)C[C@H]1OCC1=NN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)[C@@H]1c1ccco1.
What is the InChIKey of tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
The InChIKey is XZGNHMYRIYATKX-SBRLQTHZSA-N. The full InChI is InChI=1S/C29H40N2O4/c1-19(2)22-15-14-20(3)17-25(22)34-18-23-26(24-13-10-16-33-24)27(21-11-8-7-9-12-21)31(30-23)28(32)35-29(4,5)6/h7-13,16,19-20,22,25-27H,14-15,17-18H2,1-6H3/t20-,22?,25-,26+,27+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate?
tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(furan-2-yl)-5-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxymethyl]-3-phenyl-3,4-dihydropyrazole-2-carboxylate is sourced from PubChem (CID 100962797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).