(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C19H27NO5 — CID 11152265

IUPAC(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC[C@@]1(Cc2ccccc2)C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(23)20-12-15(16(21)22)11-19(20,13-24-4)10-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,22)/t15-,19+/m0/s1
InChIKeyYWXXMMNCVCZWPP-HNAYVOBHSA-N
MW349.43 g/mol
LogP2.96
Rot. Bonds5

About (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 11152265) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID11152265
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCOC[C@@]1(Cc2ccccc2)C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-18(2,3)25-17(23)20-12-15(16(21)22)11-19(20,13-24-4)10-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,22)/t15-,19+/m0/s1
InChIKeyYWXXMMNCVCZWPP-HNAYVOBHSA-N
XLogP2.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-5-(methoxymethyl)-5-(3-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 11461647
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
tert-butyl 3,3-dibenzylmorpholine-4-carboxylate
CID 70061037
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl (3R,4S)-2,2-bis(hydroxymethyl)-4-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 11953306
1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.4]nonane-3-carboxylic acid
CID 139022581
tert-butyl (2S,4S)-2-(aminomethyl)-2-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 155391172
tert-butyl (2S,4S)-2-benzyl-2-[(E)-hydroxyiminomethyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391602
tert-butyl 4-benzyl-4-methoxypiperidine-1-carboxylate
CID 22730796
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 11152265) is (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is COC[C@@]1(Cc2ccccc2)C[C@H](C(=O)O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YWXXMMNCVCZWPP-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27NO5/c1-18(2,3)25-17(23)20-12-15(16(21)22)11-19(20,13-24-4)10-14-8-6-5-7-9-14/h5-9,15H,10-13H2,1-4H3,(H,21,22)/t15-,19+/m0/s1.
What are the key properties of (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-benzyl-5-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 11152265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).