[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C18H29NO4 — CID 102213659

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC[C@H](c1ccccc1)N(O)[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H29NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h7-11,14-17,20-21H,5-6,12H2,1-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyKLEZXSKEIJXNFV-TWMKSMIVSA-N
MW323.43 g/mol
LogP3.12
Rot. Bonds7

About [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 102213659) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID102213659
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC[C@H](c1ccccc1)N(O)[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C18H29NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h7-11,14-17,20-21H,5-6,12H2,1-4H3/t14-,15+,16-,17+/m1/s1
InChIKeyKLEZXSKEIJXNFV-TWMKSMIVSA-N
XLogP3.12
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-1-benzyl-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238158
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
2-N-Benzyl-2,6-dideoxy-2,6-imino-3,4-O-isopropylidene-D-allononitrile
CID 102360785
(3R,4S)-4-(((S)-1-Phenylethyl)amino)tetrahydrofuran-3-ol
CID 59896143

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 102213659) is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CC[C@H](c1ccccc1)N(O)[C@@H](CC)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is KLEZXSKEIJXNFV-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-14(13-10-8-7-9-11-13)19(21)15(6-2)17-16(12-20)22-18(3,4)23-17/h7-11,14-17,20-21H,5-6,12H2,1-4H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 323.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102213659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).