tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C23H39NO4Si — CID 173329573

IUPACtert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[SiH](C)O[C@@]1(COCc2ccccc2)[C@H](C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-21(2,3)19-14-15-24(20(25)27-22(4,5)6)23(19,28-29(7)8)17-26-16-18-12-10-9-11-13-18/h9-13,19,29H,14-17H2,1-8H3/t19-,23-/m0/s1
InChIKeyKSAJNSZMPAOSCT-CVDCTZTESA-N
MW421.65 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 173329573) has the molecular formula C23H39NO4Si and a molecular weight of 421.65 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID173329573
Molecular FormulaC23H39NO4Si
Molecular Weight421.65 g/mol
Exact Mass421.26
IUPAC Nametert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESC[SiH](C)O[C@@]1(COCc2ccccc2)[C@H](C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H39NO4Si/c1-21(2,3)19-14-15-24(20(25)27-22(4,5)6)23(19,28-29(7)8)17-26-16-18-12-10-9-11-13-18/h9-13,19,29H,14-17H2,1-8H3/t19-,23-/m0/s1
InChIKeyKSAJNSZMPAOSCT-CVDCTZTESA-N
XLogP5.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.65
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 130942511
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (2S,5R)-5-hydroxy-2-methyl-2-(phenylmethoxymethyl)-1,3-oxazepane-3-carboxylate
CID 175611831
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 173329573) is tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is C[SiH](C)O[C@@]1(COCc2ccccc2)[C@H](C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KSAJNSZMPAOSCT-CVDCTZTESA-N. The full InChI is InChI=1S/C23H39NO4Si/c1-21(2,3)19-14-15-24(20(25)27-22(4,5)6)23(19,28-29(7)8)17-26-16-18-12-10-9-11-13-18/h9-13,19,29H,14-17H2,1-8H3/t19-,23-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.65 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-tert-butyl-2-dimethylsilyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 173329573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).