(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate

C25H29NO4 — CID 57010630

IUPAC(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H29NO4/c1-25(2)22(16-26-30-20-12-6-7-13-20)23(25)24(27)28-17-18-9-8-14-21(15-18)29-19-10-4-3-5-11-19/h3-5,8-11,14-16,20,23,26H,6-7,12-13,17H2,1-2H3/t23-/m0/s1
InChIKeyMKPZPQHUCJZAAX-QHCPKHFHSA-N
MW407.51 g/mol
LogP5.53
Rot. Bonds8

About (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate

(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 57010630) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID57010630
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H29NO4/c1-25(2)22(16-26-30-20-12-6-7-13-20)23(25)24(27)28-17-18-9-8-14-21(15-18)29-19-10-4-3-5-11-19/h3-5,8-11,14-16,20,23,26H,6-7,12-13,17H2,1-2H3/t23-/m0/s1
InChIKeyMKPZPQHUCJZAAX-QHCPKHFHSA-N
XLogP5.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-phenoxyphenyl)methyl 3-[(methoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 56983106
[cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 57141917
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl 2-formyl-1-methylcyclopropane-1-carboxylate
CID 140969500
(3-phenoxyphenyl)methyl 2-(2-methoxyprop-1-enyl)-3-methylcyclopropane-1-carboxylate
CID 70559134
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
CID 13044731
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
cis-(3-phenoxyphenyl)methyl (1R,3R)-3-(cyclopropylmethoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88742789
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate (CID 57010630) is (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(=CNOC2CCCC2)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MKPZPQHUCJZAAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29NO4/c1-25(2)22(16-26-30-20-12-6-7-13-20)23(25)24(27)28-17-18-9-8-14-21(15-18)29-19-10-4-3-5-11-19/h3-5,8-11,14-16,20,23,26H,6-7,12-13,17H2,1-2H3/t23-/m0/s1.
What are the key properties of (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate?
(3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl (1S)-3-[(cyclopentyloxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 57010630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).