benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate

C22H34N2O4 — CID 10739165

IUPACbenzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate
SMILESCOC1=N[C@@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H](C)[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C22H34N2O4/c1-14(2)18(25)17-15(3)24(20(22(4,5)6)23-19(17)27-7)21(26)28-13-16-11-9-8-10-12-16/h8-12,14-15,17-18,20,25H,13H2,1-7H3/t15-,17+,18-,20+/m0/s1
InChIKeyARAQKTSWUSNASR-ZNWBIBPKSA-N
MW390.52 g/mol
LogP4.08
Rot. Bonds4

About benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate

benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate (PubChem CID 10739165) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate
PubChem CID10739165
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namebenzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate
SMILESCOC1=N[C@@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H](C)[C@@H]1[C@@H](O)C(C)C
InChIInChI=1S/C22H34N2O4/c1-14(2)18(25)17-15(3)24(20(22(4,5)6)23-19(17)27-7)21(26)28-13-16-11-9-8-10-12-16/h8-12,14-15,17-18,20,25H,13H2,1-7H3/t15-,17+,18-,20+/m0/s1
InChIKeyARAQKTSWUSNASR-ZNWBIBPKSA-N
XLogP4.08
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl 3-(5-methoxy-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969879
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
benzyl (2R,3S,6R)-3-amino-6-methoxy-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102343903
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate?
The IUPAC name of benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate (CID 10739165) is benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate is COC1=N[C@@H](C(C)(C)C)N(C(=O)OCc2ccccc2)[C@@H](C)[C@@H]1[C@@H](O)C(C)C.
What is the InChIKey of benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate?
The InChIKey is ARAQKTSWUSNASR-ZNWBIBPKSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-14(2)18(25)17-15(3)24(20(22(4,5)6)23-19(17)27-7)21(26)28-13-16-11-9-8-10-12-16/h8-12,14-15,17-18,20,25H,13H2,1-7H3/t15-,17+,18-,20+/m0/s1.
What are the key properties of benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate?
benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate is sourced from PubChem (CID 10739165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).