butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate

C29H36BN3O5 — CID 172780195

IUPACbutyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C29H36BN3O5/c1-6-7-16-36-27(35)32-23-14-15-33(19-23)26(34)22-12-13-25(30-37-28(2,3)29(4,5)38-30)24(17-22)21-10-8-20(18-31)9-11-21/h8-13,17,23H,6-7,14-16,19H2,1-5H3,(H,32,35)/t23-/m0/s1
InChIKeyODQSMHSJCYTUNO-QHCPKHFHSA-N
MW517.44 g/mol
LogP4.27
Rot. Bonds7

About butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate

butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate (PubChem CID 172780195) has the molecular formula C29H36BN3O5 and a molecular weight of 517.44 g/mol. Its IUPAC name is butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
PubChem CID172780195
Molecular FormulaC29H36BN3O5
Molecular Weight517.44 g/mol
Exact Mass517.27
IUPAC Namebutyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(C#N)cc3)c2)C1
InChIInChI=1S/C29H36BN3O5/c1-6-7-16-36-27(35)32-23-14-15-33(19-23)26(34)22-12-13-25(30-37-28(2,3)29(4,5)38-30)24(17-22)21-10-8-20(18-31)9-11-21/h8-13,17,23H,6-7,14-16,19H2,1-5H3,(H,32,35)/t23-/m0/s1
InChIKeyODQSMHSJCYTUNO-QHCPKHFHSA-N
XLogP4.27
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate (CID 172780195) is butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate is CCCCOC(=O)N[C@H]1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(-c3ccc(C#N)cc3)c2)C1.
What is the InChIKey of butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is ODQSMHSJCYTUNO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36BN3O5/c1-6-7-16-36-27(35)32-23-14-15-33(19-23)26(34)22-12-13-25(30-37-28(2,3)29(4,5)38-30)24(17-22)21-10-8-20(18-31)9-11-21/h8-13,17,23H,6-7,14-16,19H2,1-5H3,(H,32,35)/t23-/m0/s1.
What are the key properties of butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate?
butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 517.44 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 172780195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).