tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate

C32H34FNO3 — CID 163478558

IUPACtert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate
SMILES[C-]#[N+]C(c1ccc(OCc2ccccc2)cc1)(c1cccc(F)c1)[C@H]1CCC[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C32H34FNO3/c1-31(2,3)37-30(35)20-24-12-8-15-29(24)32(34-4,26-13-9-14-27(33)21-26)25-16-18-28(19-17-25)36-22-23-10-6-5-7-11-23/h5-7,9-11,13-14,16-19,21,24,29H,8,12,15,20,22H2,1-3H3/t24-,29+,32?/m1/s1
InChIKeyRIGJSDKZAZPTBF-HZBHUSIDSA-N
MW499.63 g/mol
LogP7.72
Rot. Bonds8

About tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate

tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate (PubChem CID 163478558) has the molecular formula C32H34FNO3 and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate
PubChem CID163478558
Molecular FormulaC32H34FNO3
Molecular Weight499.63 g/mol
Exact Mass499.25
IUPAC Nametert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate
SMILES[C-]#[N+]C(c1ccc(OCc2ccccc2)cc1)(c1cccc(F)c1)[C@H]1CCC[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C32H34FNO3/c1-31(2,3)37-30(35)20-24-12-8-15-29(24)32(34-4,26-13-9-14-27(33)21-26)25-16-18-28(19-17-25)36-22-23-10-6-5-7-11-23/h5-7,9-11,13-14,16-19,21,24,29H,8,12,15,20,22H2,1-3H3/t24-,29+,32?/m1/s1
InChIKeyRIGJSDKZAZPTBF-HZBHUSIDSA-N
XLogP7.72
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl 2-(6-phenylmethoxy-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl)acetate
CID 67250144
N-methoxy-N,2-dimethyl-2-(4-phenylmethoxyphenyl)propanamide
CID 134113096
2-hydroxy-2-phenyl-2-(4-phenylmethoxyphenyl)acetamide
CID 139613624
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl N-[(2-fluoro-5-phenylmethoxyphenyl)methylamino]carbamate
CID 156901287
(2S)-2-hydroxy-2-(4-phenylmethoxyphenyl)propanoic acid
CID 131871320
methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-(4-phenylmethoxyphenyl)-2,3-dihydroindole-6-carboxylate
CID 142999598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate (CID 163478558) is tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate is [C-]#[N+]C(c1ccc(OCc2ccccc2)cc1)(c1cccc(F)c1)[C@H]1CCC[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate?
The InChIKey is RIGJSDKZAZPTBF-HZBHUSIDSA-N. The full InChI is InChI=1S/C32H34FNO3/c1-31(2,3)37-30(35)20-24-12-8-15-29(24)32(34-4,26-13-9-14-27(33)21-26)25-16-18-28(19-17-25)36-22-23-10-6-5-7-11-23/h5-7,9-11,13-14,16-19,21,24,29H,8,12,15,20,22H2,1-3H3/t24-,29+,32?/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate?
tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate has a molecular weight of 499.63 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S)-2-[(3-fluorophenyl)-isocyano-(4-phenylmethoxyphenyl)methyl]cyclopentyl]acetate is sourced from PubChem (CID 163478558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).