benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

C18H25NO4 — CID 70896396

IUPACbenzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(20)16-10-15(23-18(2,3)4)11-19(16)17(21)22-12-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyPCIXUTRDRVRWBP-CVEARBPZSA-N
MW319.40 g/mol
LogP3.17
Rot. Bonds4

About benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate

benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 70896396) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID70896396
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namebenzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-13(20)16-10-15(23-18(2,3)4)11-19(16)17(21)22-12-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1
InChIKeyPCIXUTRDRVRWBP-CVEARBPZSA-N
XLogP3.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 141374055
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 153296870
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate (CID 70896396) is benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is PCIXUTRDRVRWBP-CVEARBPZSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(20)16-10-15(23-18(2,3)4)11-19(16)17(21)22-12-14-8-6-5-7-9-14/h5-9,15-16H,10-12H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70896396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).