1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide

C21H35BN2O4 — CID 68771244

IUPAC1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC1(C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)CC1
InChIInChI=1S/C21H35BN2O4/c1-12(2)9-17(23-18(26)21(7-8-21)24-13(3)25)22-27-16-11-14-10-15(19(14,4)5)20(16,6)28-22/h12,14-17H,7-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16+,17-,20-/m0/s1
InChIKeyTXCPHNJVEJZWNC-GHHWKCCRSA-N
MW390.33 g/mol
LogP2.45
Rot. Bonds6

About 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide

1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide (PubChem CID 68771244) has the molecular formula C21H35BN2O4 and a molecular weight of 390.33 g/mol. Its IUPAC name is 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide
PubChem CID68771244
Molecular FormulaC21H35BN2O4
Molecular Weight390.33 g/mol
Exact Mass390.27
IUPAC Name1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide
SMILESCC(=O)NC1(C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)CC1
InChIInChI=1S/C21H35BN2O4/c1-12(2)9-17(23-18(26)21(7-8-21)24-13(3)25)22-27-16-11-14-10-15(19(14,4)5)20(16,6)28-22/h12,14-17H,7-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16+,17-,20-/m0/s1
InChIKeyTXCPHNJVEJZWNC-GHHWKCCRSA-N
XLogP2.45
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide (CID 68771244) is 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide is CC(=O)NC1(C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)CC1.
What is the InChIKey of 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide?
The InChIKey is TXCPHNJVEJZWNC-GHHWKCCRSA-N. The full InChI is InChI=1S/C21H35BN2O4/c1-12(2)9-17(23-18(26)21(7-8-21)24-13(3)25)22-27-16-11-14-10-15(19(14,4)5)20(16,6)28-22/h12,14-17H,7-11H2,1-6H3,(H,23,26)(H,24,25)/t14-,15-,16+,17-,20-/m0/s1.
What are the key properties of 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide?
1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide has a molecular weight of 390.33 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68771244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).