(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one

C26H27NO3 — CID 50901273

IUPAC(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one
SMILESCC1(C)OC(=O)O[C@H]1[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c1-26(2)24(29-25(28)30-26)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyBAPWFPLCTHLRGV-RPWUZVMVSA-N
MW401.51 g/mol
LogP5.74
Rot. Bonds7

About (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one

(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one (PubChem CID 50901273) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one
PubChem CID50901273
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one
SMILESCC1(C)OC(=O)O[C@H]1[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO3/c1-26(2)24(29-25(28)30-26)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1
InChIKeyBAPWFPLCTHLRGV-RPWUZVMVSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-beta)-
CID 3051066
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride(3-alpha,4-alpha,6-alpha)-
CID 3051068
3,4-Piperidinediol, 3-methyl-6-phenyl-1-(phenylmethyl)-, diacetate (ester), hydrochloride, (3-alpha,4-beta,6-alpha)-
CID 3051072
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
1-Benzyl-2-[2-[(4-fluorophenyl)methyl]-1,3-dioxolan-2-yl]piperidine
CID 139612235
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
tert-butyl 2-[(2R,4R)-2-benzhydryl-4-phenyl-1,3-oxazolidin-3-yl]acetate
CID 10938901
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346
(4S,5S)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-5-phenyl-1,3-dioxolan-2-one
CID 12070727
[(4R,5S)-5-[dimethylamino(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanethiol
CID 15347764
(4R)-4-[(1S)-1-(dibenzylamino)-2-phenylethyl]-1,3-dioxolan-2-one
CID 23629604
(1R,2S)-1-(dibenzylamino)-3-methyl-1-phenylbutane-2,3-diol
CID 50901274

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one?
The IUPAC name of (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one (CID 50901273) is (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one.
What is the SMILES notation for (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one?
The canonical SMILES for (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one is CC1(C)OC(=O)O[C@H]1[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one?
The InChIKey is BAPWFPLCTHLRGV-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H27NO3/c1-26(2)24(29-25(28)30-26)23(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)19-21-14-8-4-9-15-21/h3-17,23-24H,18-19H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one?
(5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one has a molecular weight of 401.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(R)-(dibenzylamino)-phenylmethyl]-4,4-dimethyl-1,3-dioxolan-2-one is sourced from PubChem (CID 50901273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).