(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide

C13H26N2O3 — CID 120783198

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
SMILESCCCCOCCCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H26N2O3/c1-2-3-8-17-9-4-7-15-13(16)12-6-5-11(10-14)18-12/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyKPPBEUDADNVRLN-NEPJUHHUSA-N
MW258.36 g/mol
LogP0.82
Rot. Bonds9

About (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide (PubChem CID 120783198) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
PubChem CID120783198
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide
SMILESCCCCOCCCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C13H26N2O3/c1-2-3-8-17-9-4-7-15-13(16)12-6-5-11(10-14)18-12/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyKPPBEUDADNVRLN-NEPJUHHUSA-N
XLogP0.82
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.82
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-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxolane-2-carboxamide
CID 120790364
5-(aminomethyl)-N-(5-methylhexyl)oxolane-2-carboxamide
CID 115325352
5-(aminomethyl)-N-(2-but-3-enoxyethyl)oxolane-2-carboxamide
CID 106398363
(2S,5R)-5-(aminomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120785667
(2S,5R)-5-(aminomethyl)-N-(3,3-dimethylbutyl)oxolane-2-carboxamide
CID 120785708
5-(aminomethyl)-N-hex-5-ynyloxolane-2-carboxamide
CID 106212939
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
methyl 2-[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]acetate
CID 120787676
(2S,5R)-5-(aminomethyl)-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]oxolane-2-carboxamide;dihydrochloride
CID 120798713
5-(3-ethoxypropylcarbamoyl)oxolane-2-carboxylic acid
CID 102687639

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide (CID 120783198) is (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide is CCCCOCCCNC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide?
The InChIKey is KPPBEUDADNVRLN-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-2-3-8-17-9-4-7-15-13(16)12-6-5-11(10-14)18-12/h11-12H,2-10,14H2,1H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(3-butoxypropyl)oxolane-2-carboxamide has a molecular weight of 258.36 g/mol, XLogP of 0.82, 9 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-butoxypropyl)oxolane-2-carboxamide is sourced from PubChem (CID 120783198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).