CID 67354929

C24H32BN2O7 — CID 67354929

IUPAC—
SMILESCC(C)C[C@H](N)O[B]O.O=C(O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5.C5H13BNO2/c21-18(22)17-11-16(25-15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14;1-4(2)3-5(7)9-6-8/h1-10,16-17H,11-13H2,(H,21,22);4-5,8H,3,7H2,1-2H3/t16-,17+;5-/m11/s1
InChIKeyPQGUHJQNNVAKMZ-TUZUDXBHSA-N
MW471.34 g/mol
LogP2.79
Rot. Bonds9

About CID 67354929

CID 67354929 (PubChem CID 67354929) has the molecular formula C24H32BN2O7 and a molecular weight of 471.34 g/mol.

Molecular Properties

Compound NameCID 67354929
PubChem CID67354929
Molecular FormulaC24H32BN2O7
Molecular Weight471.34 g/mol
Exact Mass471.23
IUPAC Name—
SMILESCC(C)C[C@H](N)O[B]O.O=C(O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO5.C5H13BNO2/c21-18(22)17-11-16(25-15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14;1-4(2)3-5(7)9-6-8/h1-10,16-17H,11-13H2,(H,21,22);4-5,8H,3,7H2,1-2H3/t16-,17+;5-/m11/s1
InChIKeyPQGUHJQNNVAKMZ-TUZUDXBHSA-N
XLogP2.79
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S,4S)-4-(1-adamantyloxy)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22819404
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950

Frequently Asked Questions

What is the IUPAC name of CID 67354929?
The IUPAC name of CID 67354929 (CID 67354929) is not available.
What is the SMILES notation for CID 67354929?
The canonical SMILES for CID 67354929 is CC(C)C[C@H](N)O[B]O.O=C(O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of CID 67354929?
The InChIKey is PQGUHJQNNVAKMZ-TUZUDXBHSA-N. The full InChI is InChI=1S/C19H19NO5.C5H13BNO2/c21-18(22)17-11-16(25-15-9-5-2-6-10-15)12-20(17)19(23)24-13-14-7-3-1-4-8-14;1-4(2)3-5(7)9-6-8/h1-10,16-17H,11-13H2,(H,21,22);4-5,8H,3,7H2,1-2H3/t16-,17+;5-/m11/s1.
What are the key properties of CID 67354929?
CID 67354929 has a molecular weight of 471.34 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67354929 is sourced from PubChem (CID 67354929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).