tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C32H54N2O3Sn — CID 11082735

IUPACtert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[Sn](C#C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C20H27N2O3.3C4H9.Sn/c1-7-16(21-13-15-11-9-8-10-12-15)17-14-24-20(5,6)22(17)18(23)25-19(2,3)4;3*1-3-4-2;/h8-12,16-17,21H,13-14H2,2-6H3;3*1,3-4H2,2H3;/t16-,17-;;;;/m0..../s1
InChIKeyGUSMMLZCUQCCGK-LWTACFFUSA-N
MW633.51 g/mol
LogP7.91
Rot. Bonds13

About tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11082735) has the molecular formula C32H54N2O3Sn and a molecular weight of 633.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11082735
Molecular FormulaC32H54N2O3Sn
Molecular Weight633.51 g/mol
Exact Mass634.32
IUPAC Nametert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCCC[Sn](C#C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C20H27N2O3.3C4H9.Sn/c1-7-16(21-13-15-11-9-8-10-12-15)17-14-24-20(5,6)22(17)18(23)25-19(2,3)4;3*1-3-4-2;/h8-12,16-17,21H,13-14H2,2-6H3;3*1,3-4H2,2H3;/t16-,17-;;;;/m0..../s1
InChIKeyGUSMMLZCUQCCGK-LWTACFFUSA-N
XLogP7.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.51
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-(+)-1-Benzyl-3-(tert-butoxycarbonylamino)pyrrolidine
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trans-3-Benzylamino-4-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 25219891
tert-butyl (3S,4S)-3-(benzylamino)-4-hydroxypyrrolidine-1-carboxylate
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(3S,4S)-tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
CID 118006851
(R)-2-[(4-Fluoro-benzylamino)-methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 68746626
Tert-butyl 2-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 68746627
tert-butyl (R)-2-{[(3-fluorophenyl)methylamino]methyl}pyrrolidine-1-carboxylate
CID 86658662
Tert-butyl 2-[[(3-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 103652637
Tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
CID 118006850
(3S,4R)-tert-butyl 3-(benzylamino)-4-fluoropyrrolidine-1-carboxylate
CID 118007042

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11082735) is tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCCC[Sn](C#C[C@H](NCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(CCCC)CCCC.
What is the InChIKey of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GUSMMLZCUQCCGK-LWTACFFUSA-N. The full InChI is InChI=1S/C20H27N2O3.3C4H9.Sn/c1-7-16(21-13-15-11-9-8-10-12-15)17-14-24-20(5,6)22(17)18(23)25-19(2,3)4;3*1-3-4-2;/h8-12,16-17,21H,13-14H2,2-6H3;3*1,3-4H2,2H3;/t16-,17-;;;;/m0..../s1.
What are the key properties of tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 633.51 g/mol, XLogP of 7.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1S)-1-(benzylamino)-3-tributylstannylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11082735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).