3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium

C14H27N2O+ — CID 23306656

IUPAC3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13+/m1/s1
InChIKeyATPREZXWWGWYMJ-AGIUHOORSA-O
MW239.38 g/mol
LogP1.64
Rot. Bonds5

About 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium

3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium (PubChem CID 23306656) has the molecular formula C14H27N2O+ and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
PubChem CID23306656
Molecular FormulaC14H27N2O+
Molecular Weight239.38 g/mol
Exact Mass239.21
IUPAC Name3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13+/m1/s1
InChIKeyATPREZXWWGWYMJ-AGIUHOORSA-O
XLogP1.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(bicyclo[2.2.1]heptane-2-carbonylamino)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 4122681
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
N-(3-aminopropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365117
(1R,2R,4S)-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 11074023
N-(5-chloropentyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 107321626
7-(bicyclo[2.2.1]heptane-2-carbonylamino)heptanoic acid
CID 43209972
5-(bicyclo[2.2.1]heptane-2-carbonylamino)-2-methylpentanoic acid
CID 113440573
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114301869
(1S,2R,4S)-N-(3-morpholin-4-ylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7079828
N-(2-amino-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 10104138

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium (CID 23306656) is 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The InChIKey is ATPREZXWWGWYMJ-AGIUHOORSA-O. The full InChI is InChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13+/m1/s1.
What are the key properties of 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium has a molecular weight of 239.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 23306656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).