(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide

C13H27N3O2 — CID 120796832

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H27N3O2/c1-3-16(4-2)9-5-8-15-13(17)12-7-6-11(10-14)18-12/h11-12H,3-10,14H2,1-2H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyVIVPWNBGIAGEMO-NEPJUHHUSA-N
MW257.38 g/mol
LogP0.34
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide (PubChem CID 120796832) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
PubChem CID120796832
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
SMILESCCN(CC)CCCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H27N3O2/c1-3-16(4-2)9-5-8-15-13(17)12-7-6-11(10-14)18-12/h11-12H,3-10,14H2,1-2H3,(H,15,17)/t11-,12+/m1/s1
InChIKeyVIVPWNBGIAGEMO-NEPJUHHUSA-N
XLogP0.34
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(dipropylamino)propyl]oxolane-2-carboxamide
CID 120798880
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride
CID 120797271
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
CID 120783198
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
(2S,5R)-5-(aminomethyl)-N-[2-[butan-2-yl(methyl)amino]ethyl]oxolane-2-carboxamide;dihydrochloride
CID 120799727
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
4-(aminomethyl)-N-[3-(diethylamino)propyl]cyclohexane-1-carboxamide
CID 55115127
5-(aminomethyl)-N-hex-5-ynyloxolane-2-carboxamide
CID 106212939
(2S,5R)-5-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxolane-2-carboxamide
CID 120798364
(2S,5R)-5-(aminomethyl)-N-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120798039
(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798713

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide (CID 120796832) is (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide is CCN(CC)CCCNC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide?
The InChIKey is VIVPWNBGIAGEMO-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-16(4-2)9-5-8-15-13(17)12-7-6-11(10-14)18-12/h11-12H,3-10,14H2,1-2H3,(H,15,17)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide has a molecular weight of 257.38 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide is sourced from PubChem (CID 120796832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).