N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide

C19H34BN3O4 — CID 154879111

IUPACN-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide
SMILESCC1(C)OB(C2CCN(C(=O)NCC3CCC(C(N)=O)CC3)C2)OC1(C)C
InChIInChI=1S/C19H34BN3O4/c1-18(2)19(3,4)27-20(26-18)15-9-10-23(12-15)17(25)22-11-13-5-7-14(8-6-13)16(21)24/h13-15H,5-12H2,1-4H3,(H2,21,24)(H,22,25)
InChIKeyTZQHGCDFILOPRU-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.16
Rot. Bonds4

About N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide

N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154879111) has the molecular formula C19H34BN3O4 and a molecular weight of 379.31 g/mol. Its IUPAC name is N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide
PubChem CID154879111
Molecular FormulaC19H34BN3O4
Molecular Weight379.31 g/mol
Exact Mass379.26
IUPAC NameN-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide
SMILESCC1(C)OB(C2CCN(C(=O)NCC3CCC(C(N)=O)CC3)C2)OC1(C)C
InChIInChI=1S/C19H34BN3O4/c1-18(2)19(3,4)27-20(26-18)15-9-10-23(12-15)17(25)22-11-13-5-7-14(8-6-13)16(21)24/h13-15H,5-12H2,1-4H3,(H2,21,24)(H,22,25)
InChIKeyTZQHGCDFILOPRU-UHFFFAOYSA-N
XLogP2.16
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide (CID 154879111) is N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide is CC1(C)OB(C2CCN(C(=O)NCC3CCC(C(N)=O)CC3)C2)OC1(C)C.
What is the InChIKey of N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is TZQHGCDFILOPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34BN3O4/c1-18(2)19(3,4)27-20(26-18)15-9-10-23(12-15)17(25)22-11-13-5-7-14(8-6-13)16(21)24/h13-15H,5-12H2,1-4H3,(H2,21,24)(H,22,25).
What are the key properties of N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide?
N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 379.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylcyclohexyl)methyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154879111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).