tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate

C29H39ClFNO4Si — CID 131733521

IUPACtert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1F)C1CC1
InChIInChI=1S/C29H39ClFNO4Si/c1-28(2,3)36-27(34)32-25(19-13-14-19)21-15-16-22(30)23(24(21)31)26(33)20-11-9-18(10-12-20)17-35-37(7,8)29(4,5)6/h9-12,15-16,19,25H,13-14,17H2,1-8H3,(H,32,34)/t25-/m1/s1
InChIKeyMPCHYDUWAKHHMZ-RUZDIDTESA-N
MW548.17 g/mol
LogP8.21
Rot. Bonds8

About tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate

tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate (PubChem CID 131733521) has the molecular formula C29H39ClFNO4Si and a molecular weight of 548.17 g/mol. Its IUPAC name is tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate
PubChem CID131733521
Molecular FormulaC29H39ClFNO4Si
Molecular Weight548.17 g/mol
Exact Mass547.23
IUPAC Nametert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1F)C1CC1
InChIInChI=1S/C29H39ClFNO4Si/c1-28(2,3)36-27(34)32-25(19-13-14-19)21-15-16-22(30)23(24(21)31)26(33)20-11-9-18(10-12-20)17-35-37(7,8)29(4,5)6/h9-12,15-16,19,25H,13-14,17H2,1-8H3,(H,32,34)/t25-/m1/s1
InChIKeyMPCHYDUWAKHHMZ-RUZDIDTESA-N
XLogP8.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.17
LogP ≤ 58.21
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

tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
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tert-butyl N-[cyclopropyl-(2-fluoro-4-methylphenyl)methyl]carbamate
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tert-butyl N-[1-[4-chloro-2-fluoro-3-(pyridine-3-carbonyl)phenyl]propyl]carbamate
CID 123996420
tert-butyl N-[1-[3-(5-aminopyridine-2-carbonyl)-4-chloro-2-fluorophenyl]propyl]carbamate
CID 123916563
methyl N-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]methyl]carbamate
CID 67148148
ditert-butyl 2-[2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethynyl]propanedioate
CID 123651815
[3-[(R)-amino(cyclopropyl)methyl]-6-chloro-2-fluorophenyl]-(4-fluorophenyl)methanone;molecular hydrogen
CID 158706057
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-methoxy-N-methylbenzamide
CID 89407391
[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-pyridin-3-ylmethanone
CID 23302942
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate (CID 131733521) is tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(Cl)c(C(=O)c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)c1F)C1CC1.
What is the InChIKey of tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate?
The InChIKey is MPCHYDUWAKHHMZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H39ClFNO4Si/c1-28(2,3)36-27(34)32-25(19-13-14-19)21-15-16-22(30)23(24(21)31)26(33)20-11-9-18(10-12-20)17-35-37(7,8)29(4,5)6/h9-12,15-16,19,25H,13-14,17H2,1-8H3,(H,32,34)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate?
tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate has a molecular weight of 548.17 g/mol, XLogP of 8.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoyl]-4-chloro-2-fluorophenyl]-cyclopropylmethyl]carbamate is sourced from PubChem (CID 131733521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).