(3R)-3-hydroxy-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]butanamide

C19H34BNO4 — CID 70323395

IUPAC(3R)-3-hydroxy-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]butanamide
SMILESCC(C)C[C@H](NC(=O)C[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H34BNO4/c1-11(2)7-16(21-17(23)8-12(3)22)20-24-15-10-13-9-14(18(13,4)5)19(15,6)25-20/h11-16,22H,7-10H2,1-6H3,(H,21,23)/t12-,13+,14+,15-,16+,19+/m1/s1
InChIKeyGFTRBKFIAGJIFP-MSWPAXRKSA-N
MW351.30 g/mol
LogP2.56
Rot. Bonds6

About (3R)-3-hydroxy-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]butanamide

(3R)-3-hydroxy-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]butanamide (PubChem CID 70323395) has the molecular formula C19H34BNO4 and a molecular weight of 351.30 g/mol. Its IUPAC name is (3R)-3-hydroxy-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]butanamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-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]butanamide
PubChem CID70323395
Molecular FormulaC19H34BNO4
Molecular Weight351.30 g/mol
Exact Mass351.26
IUPAC Name(3R)-3-hydroxy-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]butanamide
SMILESCC(C)C[C@H](NC(=O)C[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C19H34BNO4/c1-11(2)7-16(21-17(23)8-12(3)22)20-24-15-10-13-9-14(18(13,4)5)19(15,6)25-20/h11-16,22H,7-10H2,1-6H3,(H,21,23)/t12-,13+,14+,15-,16+,19+/m1/s1
InChIKeyGFTRBKFIAGJIFP-MSWPAXRKSA-N
XLogP2.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.56
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 (3R)-3-hydroxy-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]butanamide?
The IUPAC name of (3R)-3-hydroxy-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]butanamide (CID 70323395) is (3R)-3-hydroxy-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]butanamide.
What is the SMILES notation for (3R)-3-hydroxy-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]butanamide?
The canonical SMILES for (3R)-3-hydroxy-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]butanamide is CC(C)C[C@H](NC(=O)C[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (3R)-3-hydroxy-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]butanamide?
The InChIKey is GFTRBKFIAGJIFP-MSWPAXRKSA-N. The full InChI is InChI=1S/C19H34BNO4/c1-11(2)7-16(21-17(23)8-12(3)22)20-24-15-10-13-9-14(18(13,4)5)19(15,6)25-20/h11-16,22H,7-10H2,1-6H3,(H,21,23)/t12-,13+,14+,15-,16+,19+/m1/s1.
What are the key properties of (3R)-3-hydroxy-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]butanamide?
(3R)-3-hydroxy-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]butanamide has a molecular weight of 351.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-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]butanamide is sourced from PubChem (CID 70323395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).