(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol

C17H25NO4 — CID 134836021

IUPAC(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
SMILESCC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O)O1
InChIInChI=1S/C17H25NO4/c1-16(2)20-12-14(22-16)15-17(3,19)9-10-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyCIWXUOPNSQKATM-VYDXJSESSA-N
MW307.39 g/mol
LogP2.10
Rot. Bonds3

About (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol

(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol (PubChem CID 134836021) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
PubChem CID134836021
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol
SMILESCC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O)O1
InChIInChI=1S/C17H25NO4/c1-16(2)20-12-14(22-16)15-17(3,19)9-10-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyCIWXUOPNSQKATM-VYDXJSESSA-N
XLogP2.10
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

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]-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
(1S,4S,7R,8R)-9-benzyl-7-methoxy-2,2-dimethyl-3,6,10-trioxa-9-azatricyclo[5.4.0.04,8]undecane
CID 102033887
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-Benzyl-1-(hydroxyamino)-2:3;4:5-di-O-isopropylidene-alpha-D-mannofuranose
CID 10618829
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol?
The IUPAC name of (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol (CID 134836021) is (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol.
What is the SMILES notation for (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol?
The canonical SMILES for (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol is CC1(C)OC[C@H]([C@@H]2N(Cc3ccccc3)OCC[C@]2(C)O)O1.
What is the InChIKey of (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol?
The InChIKey is CIWXUOPNSQKATM-VYDXJSESSA-N. The full InChI is InChI=1S/C17H25NO4/c1-16(2)20-12-14(22-16)15-17(3,19)9-10-21-18(15)11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+,17+/m1/s1.
What are the key properties of (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol?
(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol has a molecular weight of 307.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-ol is sourced from PubChem (CID 134836021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).