(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C18H22N2O3 — CID 98473899

IUPAC(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H22N2O3/c21-17(20-9-12-1-3-14(20)7-12)19-10-18(5-6-18)13-2-4-15-16(8-13)23-11-22-15/h2,4,8,12,14H,1,3,5-7,9-11H2,(H,19,21)/t12-,14-/m0/s1
InChIKeyFTAMIEVMFHJCFE-JSGCOSHPSA-N
MW314.38 g/mol
LogP2.64
Rot. Bonds3

About (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98473899) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98473899
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCC1(c2ccc3c(c2)OCO3)CC1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H22N2O3/c21-17(20-9-12-1-3-14(20)7-12)19-10-18(5-6-18)13-2-4-15-16(8-13)23-11-22-15/h2,4,8,12,14H,1,3,5-7,9-11H2,(H,19,21)/t12-,14-/m0/s1
InChIKeyFTAMIEVMFHJCFE-JSGCOSHPSA-N
XLogP2.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-3-methylmorpholine-4-carboxamide
CID 97024808
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboxamide
CID 47873402
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]azepane-1-carboxamide
CID 47873460
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
(2S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124703602
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
CID 95624542
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119303787
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 47874897
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3,5-dimethylbenzamide
CID 47873937
1-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119303810

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 98473899) is (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCC1(c2ccc3c(c2)OCO3)CC1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FTAMIEVMFHJCFE-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17(20-9-12-1-3-14(20)7-12)19-10-18(5-6-18)13-2-4-15-16(8-13)23-11-22-15/h2,4,8,12,14H,1,3,5-7,9-11H2,(H,19,21)/t12-,14-/m0/s1.
What are the key properties of (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98473899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).