benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate

C28H38N4O6 — CID 118593148

IUPACbenzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate
SMILESCC1CCC2(CN(CC(=O)N3CCCC3)C2=O)N1C(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N4O6/c1-19-12-13-28(18-30(25(28)35)16-22(33)29-14-8-9-15-29)31(19)24(34)23-20(2)38-27(3,4)32(23)26(36)37-17-21-10-6-5-7-11-21/h5-7,10-11,19-20,23H,8-9,12-18H2,1-4H3/t19?,20-,23+,28?/m1/s1
InChIKeyKPRXNPYNTCTRFB-DKTOPTHHSA-N
MW526.63 g/mol
LogP2.36
Rot. Bonds5

About benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate

benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 118593148) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate
PubChem CID118593148
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Namebenzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate
SMILESCC1CCC2(CN(CC(=O)N3CCCC3)C2=O)N1C(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N4O6/c1-19-12-13-28(18-30(25(28)35)16-22(33)29-14-8-9-15-29)31(19)24(34)23-20(2)38-27(3,4)32(23)26(36)37-17-21-10-6-5-7-11-21/h5-7,10-11,19-20,23H,8-9,12-18H2,1-4H3/t19?,20-,23+,28?/m1/s1
InChIKeyKPRXNPYNTCTRFB-DKTOPTHHSA-N
XLogP2.36
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl N-[(3R)-3-hydroxy-1-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octan-5-yl]-1-oxobutan-2-yl]carbamate
CID 135178474
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
benzyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90319910
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674
methyl (4S,5R)-2,2,5-trimethyl-3-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]-1,3-oxazolidine-4-carboxylate
CID 101482343
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
8-(cyclopentanecarbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3903348
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(2,6-dimethylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110678516

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate (CID 118593148) is benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate is CC1CCC2(CN(CC(=O)N3CCCC3)C2=O)N1C(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is KPRXNPYNTCTRFB-DKTOPTHHSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-19-12-13-28(18-30(25(28)35)16-22(33)29-14-8-9-15-29)31(19)24(34)23-20(2)38-27(3,4)32(23)26(36)37-17-21-10-6-5-7-11-21/h5-7,10-11,19-20,23H,8-9,12-18H2,1-4H3/t19?,20-,23+,28?/m1/s1.
What are the key properties of benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5R)-2,2,5-trimethyl-4-[6-methyl-3-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)-2,5-diazaspiro[3.4]octane-5-carbonyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 118593148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).