methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate

C17H23BN2O5 — CID 70825325

IUPACmethyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCB(OCN)CC1
InChIInChI=1S/C17H23BN2O5/c1-23-16(21)15(14-7-9-18(10-8-14)25-12-19)20-17(22)24-11-13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,22)
InChIKeyFDPZKEYZOZSYPF-UHFFFAOYSA-N
MW346.19 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate

methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 70825325) has the molecular formula C17H23BN2O5 and a molecular weight of 346.19 g/mol. Its IUPAC name is methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate
PubChem CID70825325
Molecular FormulaC17H23BN2O5
Molecular Weight346.19 g/mol
Exact Mass346.17
IUPAC Namemethyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)=C1CCB(OCN)CC1
InChIInChI=1S/C17H23BN2O5/c1-23-16(21)15(14-7-9-18(10-8-14)25-12-19)20-17(22)24-11-13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,22)
InChIKeyFDPZKEYZOZSYPF-UHFFFAOYSA-N
XLogP2.06
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.19
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-phenylcyclohexylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 11222703
methyl 2-(phenylmethoxycarbonylamino)-2-(3-phenylmethoxycyclobutylidene)acetate
CID 177369737
methyl 2-(1,4-dioxecan-7-ylidene)-2-(phenylmethoxycarbonylamino)acetate
CID 90895680
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
2-(2-methyloxan-4-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 69435379
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
2-(1-oxaspiro[4.5]decan-8-ylidene)-2-(phenylmethoxycarbonylamino)acetic acid
CID 66718218
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate (CID 70825325) is methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)=C1CCB(OCN)CC1.
What is the InChIKey of methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is FDPZKEYZOZSYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O5/c1-23-16(21)15(14-7-9-18(10-8-14)25-12-19)20-17(22)24-11-13-5-3-2-4-6-13/h2-6H,7-12,19H2,1H3,(H,20,22).
What are the key properties of methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 346.19 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethoxy)borinan-4-ylidene]-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 70825325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).