[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid

C27H37NO4Si — CID 87211450

IUPAC[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESC#CCC[C@H](C(O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H37NO4Si/c1-8-9-15-24(28(26(29)30)20-21-16-18-23(31-5)19-17-21)25(22-13-11-10-12-14-22)32-33(6,7)27(2,3)4/h1,10-14,16-19,24-25H,9,15,20H2,2-7H3,(H,29,30)/t24-,25?/m1/s1
InChIKeyJEFBLAALBLBVLT-IKOFQBKESA-N
MW467.68 g/mol
LogP6.72
Rot. Bonds10

About [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid

[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid (PubChem CID 87211450) has the molecular formula C27H37NO4Si and a molecular weight of 467.68 g/mol. Its IUPAC name is [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid
PubChem CID87211450
Molecular FormulaC27H37NO4Si
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid
SMILESC#CCC[C@H](C(O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H37NO4Si/c1-8-9-15-24(28(26(29)30)20-21-16-18-23(31-5)19-17-21)25(22-13-11-10-12-14-22)32-33(6,7)27(2,3)4/h1,10-14,16-19,24-25H,9,15,20H2,2-7H3,(H,29,30)/t24-,25?/m1/s1
InChIKeyJEFBLAALBLBVLT-IKOFQBKESA-N
XLogP6.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]hex-5-ynoic acid
CID 140540638
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 11596486
(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-yn-2-ol
CID 11119358
tert-butyl-[(3R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyldec-9-yn-5-yl]oxy-dimethylsilane
CID 25228674
methyl (2S,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)propanoate
CID 122377254
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380
(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid
CID 87206707
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 67302978
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid?
The IUPAC name of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid (CID 87211450) is [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid.
What is the SMILES notation for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid?
The canonical SMILES for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid is C#CCC[C@H](C(O[Si](C)(C)C(C)(C)C)c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid?
The InChIKey is JEFBLAALBLBVLT-IKOFQBKESA-N. The full InChI is InChI=1S/C27H37NO4Si/c1-8-9-15-24(28(26(29)30)20-21-16-18-23(31-5)19-17-21)25(22-13-11-10-12-14-22)32-33(6,7)27(2,3)4/h1,10-14,16-19,24-25H,9,15,20H2,2-7H3,(H,29,30)/t24-,25?/m1/s1.
What are the key properties of [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid?
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid has a molecular weight of 467.68 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-5-yn-2-yl]-[(4-methoxyphenyl)methyl]carbamic acid is sourced from PubChem (CID 87211450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).