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

C20H26N2O3 — CID 141374055

IUPACbenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2ccc[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-16-12-18(17-10-7-11-21-17)22(13-16)19(23)24-14-15-8-5-4-6-9-15/h4-11,16,18,21H,12-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyPSEJBNTVDZIBJA-AEFFLSMTSA-N
MW342.44 g/mol
LogP4.28
Rot. Bonds4

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

benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 141374055) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
PubChem CID141374055
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namebenzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)O[C@@H]1C[C@@H](c2ccc[nH]2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H26N2O3/c1-20(2,3)25-16-12-18(17-10-7-11-21-17)22(13-16)19(23)24-14-15-8-5-4-6-9-15/h4-11,16,18,21H,12-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyPSEJBNTVDZIBJA-AEFFLSMTSA-N
XLogP4.28
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 44817148
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
(2S,4R)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-2-[6-[2-[2-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67529704
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
benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71241700
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate
CID 163465659

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate (CID 141374055) is benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)O[C@@H]1C[C@@H](c2ccc[nH]2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is PSEJBNTVDZIBJA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-20(2,3)25-16-12-18(17-10-7-11-21-17)22(13-16)19(23)24-14-15-8-5-4-6-9-15/h4-11,16,18,21H,12-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 141374055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).