benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H30N2O5 — CID 92842574

IUPACbenzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-18(2)22(24(29)31-16-19-10-5-3-6-11-19)26-23(28)21-14-9-15-27(21)25(30)32-17-20-12-7-4-8-13-20/h3-8,10-13,18,21-22H,9,14-17H2,1-2H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyGLTFEOBFYYHUIV-YADHBBJMSA-N
MW438.52 g/mol
LogP3.67
Rot. Bonds8

About benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 92842574) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID92842574
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namebenzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-18(2)22(24(29)31-16-19-10-5-3-6-11-19)26-23(28)21-14-9-15-27(21)25(30)32-17-20-12-7-4-8-13-20/h3-8,10-13,18,21-22H,9,14-17H2,1-2H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyGLTFEOBFYYHUIV-YADHBBJMSA-N
XLogP3.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 92842574) is benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GLTFEOBFYYHUIV-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-18(2)22(24(29)31-16-19-10-5-3-6-11-19)26-23(28)21-14-9-15-27(21)25(30)32-17-20-12-7-4-8-13-20/h3-8,10-13,18,21-22H,9,14-17H2,1-2H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 92842574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).