butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate

C21H34ClNO3Si — CID 90206135

IUPACbutyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](NC(=O)OCCCC)[C@@H](O[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C21H34ClNO3Si/c1-8-10-14-25-20(24)23-18(9-2)19(16-12-11-13-17(22)15-16)26-27(6,7)21(3,4)5/h9,11-13,15,18-19H,2,8,10,14H2,1,3-7H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyBSWGBNUUTSFXJP-MOPGFXCFSA-N
MW412.05 g/mol
LogP6.48
Rot. Bonds9

About butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate

butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate (PubChem CID 90206135) has the molecular formula C21H34ClNO3Si and a molecular weight of 412.05 g/mol. Its IUPAC name is butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate
PubChem CID90206135
Molecular FormulaC21H34ClNO3Si
Molecular Weight412.05 g/mol
Exact Mass411.20
IUPAC Namebutyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate
SMILESC=C[C@@H](NC(=O)OCCCC)[C@@H](O[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C21H34ClNO3Si/c1-8-10-14-25-20(24)23-18(9-2)19(16-12-11-13-17(22)15-16)26-27(6,7)21(3,4)5/h9,11-13,15,18-19H,2,8,10,14H2,1,3-7H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyBSWGBNUUTSFXJP-MOPGFXCFSA-N
XLogP6.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.05
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 58420082
CID 58420082
CID 117711575
CID 117711575
CID 151322669
CID 151322669
CID 91698894
CID 91698894
CID 73099305
CID 73099305
CID 71494145
CID 71494145
CID 71494146
CID 71494146
CID 71494148
CID 71494148
CID 165893052
CID 165893052
CID 91749293
CID 91749293
CID 91749313
CID 91749313
CID 10524520
CID 10524520

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate?
The IUPAC name of butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate (CID 90206135) is butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate.
What is the SMILES notation for butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate?
The canonical SMILES for butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate is C=C[C@@H](NC(=O)OCCCC)[C@@H](O[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate?
The InChIKey is BSWGBNUUTSFXJP-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H34ClNO3Si/c1-8-10-14-25-20(24)23-18(9-2)19(16-12-11-13-17(22)15-16)26-27(6,7)21(3,4)5/h9,11-13,15,18-19H,2,8,10,14H2,1,3-7H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate?
butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate has a molecular weight of 412.05 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)but-3-en-2-yl]carbamate is sourced from PubChem (CID 90206135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).