N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine

C23H29NO4 — CID 10500185

IUPACN-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
SMILESC=C[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-20(24(25)15-18-11-7-5-8-12-18)22-21(27-23(2,3)28-22)17-26-16-19-13-9-6-10-14-19/h4-14,20-22,25H,1,15-17H2,2-3H3/t20-,21-,22-/m0/s1
InChIKeyYOZXUKLWYKILEX-FKBYEOEOSA-N
MW383.49 g/mol
LogP4.17
Rot. Bonds9

About N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine

N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine (PubChem CID 10500185) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
PubChem CID10500185
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC NameN-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
SMILESC=C[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C23H29NO4/c1-4-20(24(25)15-18-11-7-5-8-12-18)22-21(27-23(2,3)28-22)17-26-16-19-13-9-6-10-14-19/h4-14,20-22,25H,1,15-17H2,2-3H3/t20-,21-,22-/m0/s1
InChIKeyYOZXUKLWYKILEX-FKBYEOEOSA-N
XLogP4.17
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine (CID 10500185) is N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine is C=C[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine?
The InChIKey is YOZXUKLWYKILEX-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H29NO4/c1-4-20(24(25)15-18-11-7-5-8-12-18)22-21(27-23(2,3)28-22)17-26-16-19-13-9-6-10-14-19/h4-14,20-22,25H,1,15-17H2,2-3H3/t20-,21-,22-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine?
N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine has a molecular weight of 383.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine is sourced from PubChem (CID 10500185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).