(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide

C11H22N3O2+ — CID 8623558

IUPAC(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide
SMILESC[C@@H](C(=O)NC(N)=O)[NH+]1CCCCCCC1
InChIInChI=1S/C11H21N3O2/c1-9(10(15)13-11(12)16)14-7-5-3-2-4-6-8-14/h9H,2-8H2,1H3,(H3,12,13,15,16)/p+1/t9-/m0/s1
InChIKeyZSBXRAURIMHGHV-VIFPVBQESA-O
MW228.32 g/mol
LogP-0.58
Rot. Bonds2

About (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide

(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide (PubChem CID 8623558) has the molecular formula C11H22N3O2+ and a molecular weight of 228.32 g/mol. Its IUPAC name is (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide
PubChem CID8623558
Molecular FormulaC11H22N3O2+
Molecular Weight228.32 g/mol
Exact Mass228.17
IUPAC Name(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide
SMILESC[C@@H](C(=O)NC(N)=O)[NH+]1CCCCCCC1
InChIInChI=1S/C11H21N3O2/c1-9(10(15)13-11(12)16)14-7-5-3-2-4-6-8-14/h9H,2-8H2,1H3,(H3,12,13,15,16)/p+1/t9-/m0/s1
InChIKeyZSBXRAURIMHGHV-VIFPVBQESA-O
XLogP-0.58
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide (CID 8623558) is (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide is C[C@@H](C(=O)NC(N)=O)[NH+]1CCCCCCC1.
What is the InChIKey of (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide?
The InChIKey is ZSBXRAURIMHGHV-VIFPVBQESA-O. The full InChI is InChI=1S/C11H21N3O2/c1-9(10(15)13-11(12)16)14-7-5-3-2-4-6-8-14/h9H,2-8H2,1H3,(H3,12,13,15,16)/p+1/t9-/m0/s1.
What are the key properties of (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide?
(2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide has a molecular weight of 228.32 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azocan-1-ium-1-yl)-N-carbamoylpropanamide is sourced from PubChem (CID 8623558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).