tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C22H30N4O4 — CID 96504366

IUPACtert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C22H30N4O4/c1-15-18(26(22(5,6)29-15)20(28)30-21(2,3)4)19(27)23-17-12-13-25(24-17)14-16-10-8-7-9-11-16/h7-13,15,18H,14H2,1-6H3,(H,23,24,27)/t15-,18-/m0/s1
InChIKeyLELFJWCYSLYUEF-YJBOKZPZSA-N
MW414.51 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 96504366) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID96504366
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C22H30N4O4/c1-15-18(26(22(5,6)29-15)20(28)30-21(2,3)4)19(27)23-17-12-13-25(24-17)14-16-10-8-7-9-11-16/h7-13,15,18H,14H2,1-6H3,(H,23,24,27)/t15-,18-/m0/s1
InChIKeyLELFJWCYSLYUEF-YJBOKZPZSA-N
XLogP3.63
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
tert-butyl (4R,5R)-4-[(1R)-1-(benzylamino)prop-2-enyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 101074532
N-(1-benzylpyrazol-3-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014338
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
tert-butyl (4S,5S)-4-carbamoyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 95903192
N-(1-benzylpyrazol-3-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 126420955
N-[2-[(1-benzylpyrazol-3-yl)amino]-2-oxoethyl]benzamide
CID 47066196
N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide
CID 78207769
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19283649
tert-butyl (4R,5S)-4-benzyl-2,2-dimethyl-5-[4-(2-oxo-1-pyridinyl)butanoyl]-1,3-oxazolidine-3-carboxylate
CID 70240794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 96504366) is tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C(=O)Nc1ccn(Cc2ccccc2)n1.
What is the InChIKey of tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LELFJWCYSLYUEF-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-15-18(26(22(5,6)29-15)20(28)30-21(2,3)4)19(27)23-17-12-13-25(24-17)14-16-10-8-7-9-11-16/h7-13,15,18H,14H2,1-6H3,(H,23,24,27)/t15-,18-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[(1-benzylpyrazol-3-yl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 96504366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).