CID 160581265

C12H23BN3O3 — CID 160581265

IUPAC—
SMILESCCN[C@@H](CNC(=O)C1C[C@@H](O)CN1)C(=O)CC.[B]
InChIInChI=1S/C12H23N3O3.B/c1-3-11(17)10(13-4-2)7-15-12(18)9-5-8(16)6-14-9;/h8-10,13-14,16H,3-7H2,1-2H3,(H,15,18);/t8-,9?,10+;/m1./s1
InChIKeyUMJTXIOZMJSSSA-NKUWADJFSA-N
MW268.15 g/mol
LogP-1.60
Rot. Bonds7

About CID 160581265

CID 160581265 (PubChem CID 160581265) has the molecular formula C12H23BN3O3 and a molecular weight of 268.15 g/mol.

Molecular Properties

Compound NameCID 160581265
PubChem CID160581265
Molecular FormulaC12H23BN3O3
Molecular Weight268.15 g/mol
Exact Mass268.18
IUPAC Name—
SMILESCCN[C@@H](CNC(=O)C1C[C@@H](O)CN1)C(=O)CC.[B]
InChIInChI=1S/C12H23N3O3.B/c1-3-11(17)10(13-4-2)7-15-12(18)9-5-8(16)6-14-9;/h8-10,13-14,16H,3-7H2,1-2H3,(H,15,18);/t8-,9?,10+;/m1./s1
InChIKeyUMJTXIOZMJSSSA-NKUWADJFSA-N
XLogP-1.60
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-N-ethyl-4-hydroxypyrrolidine-2-carboxamide
CID 28943534
4-hydroxy-N-(2-hydroxy-3-methylpentyl)pyrrolidine-2-carboxamide
CID 119784032
4-hydroxy-N-(2-propylhexyl)pyrrolidine-2-carboxamide
CID 119811886
N-[(2S)-2-(ethylamino)-3-oxopentyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;molecular hydrogen
CID 160716846
(2R,4R)-N-[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124686388
4-hydroxy-N-octylpyrrolidine-2-carboxamide
CID 113337253
(2S,4S)-N-[2-(dimethylamino)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943524
(2R,4S)-N-butan-2-yl-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 130719317
N-[2-(cyclopropanecarbonylamino)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 115738030
(2R,4R)-N-(2-aminoethyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 130652446
(2R,4S)-N-(2,2-diphenylethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 125138942
N-(2-cyclohexyl-2-hydroxyethyl)-4-hydroxypyrrolidine-2-carboxamide
CID 122145254

Frequently Asked Questions

What is the IUPAC name of CID 160581265?
The IUPAC name of CID 160581265 (CID 160581265) is not available.
What is the SMILES notation for CID 160581265?
The canonical SMILES for CID 160581265 is CCN[C@@H](CNC(=O)C1C[C@@H](O)CN1)C(=O)CC.[B].
What is the InChIKey of CID 160581265?
The InChIKey is UMJTXIOZMJSSSA-NKUWADJFSA-N. The full InChI is InChI=1S/C12H23N3O3.B/c1-3-11(17)10(13-4-2)7-15-12(18)9-5-8(16)6-14-9;/h8-10,13-14,16H,3-7H2,1-2H3,(H,15,18);/t8-,9?,10+;/m1./s1.
What are the key properties of CID 160581265?
CID 160581265 has a molecular weight of 268.15 g/mol, XLogP of -1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160581265 is sourced from PubChem (CID 160581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).