N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine

C25H36NO7P — CID 101099052

IUPACN-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine
SMILESCCOP(=O)(OCC)[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C25H36NO7P/c1-5-30-34(28,31-6-2)24(26(27)17-20-13-9-7-10-14-20)23-22(32-25(3,4)33-23)19-29-18-21-15-11-8-12-16-21/h7-16,22-24,27H,5-6,17-19H2,1-4H3/t22-,23+,24-/m0/s1
InChIKeyPUIAJRQRFOCKSW-VXNXHJTFSA-N
MW493.54 g/mol
LogP5.21
Rot. Bonds13

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

N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine (PubChem CID 101099052) has the molecular formula C25H36NO7P and a molecular weight of 493.54 g/mol. Its IUPAC name is N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine
PubChem CID101099052
Molecular FormulaC25H36NO7P
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC NameN-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine
SMILESCCOP(=O)(OCC)[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C25H36NO7P/c1-5-30-34(28,31-6-2)24(26(27)17-20-13-9-7-10-14-20)23-22(32-25(3,4)33-23)19-29-18-21-15-11-8-12-16-21/h7-16,22-24,27H,5-6,17-19H2,1-4H3/t22-,23+,24-/m0/s1
InChIKeyPUIAJRQRFOCKSW-VXNXHJTFSA-N
XLogP5.21
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11164931
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 11315037
(3aR,4S,6S,6aR)-4-bis(phenylmethoxy)phosphoryl-5-hydroxy-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11532118
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 101191513
N-[[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-N-benzylhydroxylamine
CID 134851520
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine
CID 11501033
Benzyl 3-(benzylamino)propyl (2,2-dimethyl-1,3-dioxolan-4-yl)methyl phosphate
CID 23266109
2-[benzyl-[[(4S,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol
CID 69408779
2-[benzyl-[[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]methyl]amino]ethanol
CID 71220848
N-benzyl-N-[(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 10500184
N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 10500185
(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetonitrile
CID 10523965

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine (CID 101099052) is N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine is CCOP(=O)(OCC)[C@@H]([C@@H]1OC(C)(C)O[C@H]1COCc1ccccc1)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine?
The InChIKey is PUIAJRQRFOCKSW-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H36NO7P/c1-5-30-34(28,31-6-2)24(26(27)17-20-13-9-7-10-14-20)23-22(32-25(3,4)33-23)19-29-18-21-15-11-8-12-16-21/h7-16,22-24,27H,5-6,17-19H2,1-4H3/t22-,23+,24-/m0/s1.
What are the key properties of N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine?
N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine has a molecular weight of 493.54 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(S)-diethoxyphosphoryl-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl]hydroxylamine is sourced from PubChem (CID 101099052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).