(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

C17H23N3O4 — CID 35644241

IUPAC(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H23N3O4/c1-11(15(21)20-16(22)18-2)19-12-6-7-13-14(10-12)24-17(23-13)8-4-3-5-9-17/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H2,18,20,21,22)/t11-/m0/s1
InChIKeyMCYIISLSORBGCE-NSHDSACASA-N
MW333.39 g/mol
LogP2.37
Rot. Bonds3

About (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide

(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (PubChem CID 35644241) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
PubChem CID35644241
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C17H23N3O4/c1-11(15(21)20-16(22)18-2)19-12-6-7-13-14(10-12)24-17(23-13)8-4-3-5-9-17/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H2,18,20,21,22)/t11-/m0/s1
InChIKeyMCYIISLSORBGCE-NSHDSACASA-N
XLogP2.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The IUPAC name of (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide (CID 35644241) is (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide.
What is the SMILES notation for (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The canonical SMILES for (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is CNC(=O)NC(=O)[C@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
The InChIKey is MCYIISLSORBGCE-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O4/c1-11(15(21)20-16(22)18-2)19-12-6-7-13-14(10-12)24-17(23-13)8-4-3-5-9-17/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H2,18,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide?
(2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide has a molecular weight of 333.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(methylcarbamoyl)-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)propanamide is sourced from PubChem (CID 35644241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).