(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate

C17H22NO5- — CID 6950950

IUPAC(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/p-1/t13-,14+/m1/s1
InChIKeyYCTNIMOEFJORHQ-KGLIPLIRSA-M
MW320.36 g/mol
LogP1.33
Rot. Bonds4

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

(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate (PubChem CID 6950950) has the molecular formula C17H22NO5- and a molecular weight of 320.36 g/mol. Its IUPAC name is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
PubChem CID6950950
Molecular FormulaC17H22NO5-
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/p-1/t13-,14+/m1/s1
InChIKeyYCTNIMOEFJORHQ-KGLIPLIRSA-M
XLogP1.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylate
CID 6957980
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 141374055
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
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
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate (CID 6950950) is (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate is CC(C)(C)O[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
The InChIKey is YCTNIMOEFJORHQ-KGLIPLIRSA-M. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-13-9-14(15(19)20)18(10-13)16(21)22-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/p-1/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate?
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 6950950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).