(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C20H31NO5Si — CID 45103068

IUPAC(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C20H31NO5Si/c1-14-16(26-27(5,6)20(2,3)4)12-21(17(14)18(22)23)19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,23)/t14-,16-,17-/m0/s1
InChIKeyXJZRQQYRJLRTPN-XIRDDKMYSA-N
MW393.56 g/mol
LogP4.12
Rot. Bonds5

About (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 45103068) has the molecular formula C20H31NO5Si and a molecular weight of 393.56 g/mol. Its IUPAC name is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID45103068
Molecular FormulaC20H31NO5Si
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESC[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O
InChIInChI=1S/C20H31NO5Si/c1-14-16(26-27(5,6)20(2,3)4)12-21(17(14)18(22)23)19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,23)/t14-,16-,17-/m0/s1
InChIKeyXJZRQQYRJLRTPN-XIRDDKMYSA-N
XLogP4.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
N-(Carbobenzyloxy)-DL-proline
CID 232388
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
1-(2-{[(Benzyloxy)carbonyl]amino}propanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3236545
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
Z-Pro-pro-OH
CID 445985
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 45103068) is (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is C[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is XJZRQQYRJLRTPN-XIRDDKMYSA-N. The full InChI is InChI=1S/C20H31NO5Si/c1-14-16(26-27(5,6)20(2,3)4)12-21(17(14)18(22)23)19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,23)/t14-,16-,17-/m0/s1.
What are the key properties of (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 393.56 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45103068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).