(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide

C14H18N2O4 — CID 120782563

IUPAC(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H18N2O4/c15-6-10-2-4-12(20-10)14(17)16-7-9-1-3-11-13(5-9)19-8-18-11/h1,3,5,10,12H,2,4,6-8,15H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyCPJOWCSPVMOBJE-PWSUYJOCSA-N
MW278.31 g/mol
LogP0.54
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide (PubChem CID 120782563) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
PubChem CID120782563
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H18N2O4/c15-6-10-2-4-12(20-10)14(17)16-7-9-1-3-11-13(5-9)19-8-18-11/h1,3,5,10,12H,2,4,6-8,15H2,(H,16,17)/t10-,12+/m1/s1
InChIKeyCPJOWCSPVMOBJE-PWSUYJOCSA-N
XLogP0.54
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120783585
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
(2S,5R)-5-(aminomethyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120783938
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
(2S,5R)-5-(aminomethyl)-N-[(2-bromophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785931
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 22107866
(2S,5R)-5-(aminomethyl)-N-[2-(4-chlorophenyl)ethyl]oxolane-2-carboxamide
CID 120783060
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide (CID 120782563) is (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide?
The InChIKey is CPJOWCSPVMOBJE-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-6-10-2-4-12(20-10)14(17)16-7-9-1-3-11-13(5-9)19-8-18-11/h1,3,5,10,12H,2,4,6-8,15H2,(H,16,17)/t10-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)oxolane-2-carboxamide is sourced from PubChem (CID 120782563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).