(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C21H30BN3O3 — CID 70646416

IUPAC(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC=C1OB(c2ccc(NC(=O)N3CCC[C@H]3CN3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C21H30BN3O3/c1-16-21(2,3)28-22(27-16)17-8-10-18(11-9-17)23-20(26)25-14-6-7-19(25)15-24-12-4-5-13-24/h8-11,19H,1,4-7,12-15H2,2-3H3,(H,23,26)/t19-/m0/s1
InChIKeyKEZUQJUCXWGWSP-IBGZPJMESA-N
MW383.30 g/mol
LogP2.81
Rot. Bonds4

About (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 70646416) has the molecular formula C21H30BN3O3 and a molecular weight of 383.30 g/mol. Its IUPAC name is (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID70646416
Molecular FormulaC21H30BN3O3
Molecular Weight383.30 g/mol
Exact Mass383.24
IUPAC Name(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESC=C1OB(c2ccc(NC(=O)N3CCC[C@H]3CN3CCCC3)cc2)OC1(C)C
InChIInChI=1S/C21H30BN3O3/c1-16-21(2,3)28-22(27-16)17-8-10-18(11-9-17)23-20(26)25-14-6-7-19(25)15-24-12-4-5-13-24/h8-11,19H,1,4-7,12-15H2,2-3H3,(H,23,26)/t19-/m0/s1
InChIKeyKEZUQJUCXWGWSP-IBGZPJMESA-N
XLogP2.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 94821286
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CID 125162811
(2S)-N-(3-acetamidophenyl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125155789
N-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56827021
(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 100841076
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
N-(4-tert-butylphenyl)-3-(piperidin-1-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90568985
2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 74244699
N-(2-methylsulfonylphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 136523972
(2S)-N-[2-(dimethylamino)phenyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95634923
N-[3-(propan-2-yloxymethyl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 56826998
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 70646416) is (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is C=C1OB(c2ccc(NC(=O)N3CCC[C@H]3CN3CCCC3)cc2)OC1(C)C.
What is the InChIKey of (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is KEZUQJUCXWGWSP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30BN3O3/c1-16-21(2,3)28-22(27-16)17-8-10-18(11-9-17)23-20(26)25-14-6-7-19(25)15-24-12-4-5-13-24/h8-11,19H,1,4-7,12-15H2,2-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 383.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 70646416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).