(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one

C18H23NO4 — CID 95624542

IUPAC(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
SMILESO=C1OCC[C@@H]1NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H23NO4/c20-17-14(6-9-21-17)19-11-18(7-2-1-3-8-18)13-4-5-15-16(10-13)23-12-22-15/h4-5,10,14,19H,1-3,6-9,11-12H2/t14-/m0/s1
InChIKeyYRQHOPKRYYSQAU-AWEZNQCLSA-N
MW317.39 g/mol
LogP2.52
Rot. Bonds4

About (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one

(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one (PubChem CID 95624542) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
PubChem CID95624542
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
SMILESO=C1OCC[C@@H]1NCC1(c2ccc3c(c2)OCO3)CCCCC1
InChIInChI=1S/C18H23NO4/c20-17-14(6-9-21-17)19-11-18(7-2-1-3-8-18)13-4-5-15-16(10-13)23-12-22-15/h4-5,10,14,19H,1-3,6-9,11-12H2/t14-/m0/s1
InChIKeyYRQHOPKRYYSQAU-AWEZNQCLSA-N
XLogP2.52
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030094
(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
CID 97024808
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylpiperidine-1-sulfonamide
CID 56798893
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-propan-2-ylthiourea
CID 71885970
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703602
7-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]heptanamide
CID 119749608
N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119749613

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one?
The IUPAC name of (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one (CID 95624542) is (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one?
The canonical SMILES for (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one is O=C1OCC[C@@H]1NCC1(c2ccc3c(c2)OCO3)CCCCC1.
What is the InChIKey of (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one?
The InChIKey is YRQHOPKRYYSQAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17-14(6-9-21-17)19-11-18(7-2-1-3-8-18)13-4-5-15-16(10-13)23-12-22-15/h4-5,10,14,19H,1-3,6-9,11-12H2/t14-/m0/s1.
What are the key properties of (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one?
(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one has a molecular weight of 317.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one is sourced from PubChem (CID 95624542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).