4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol

C14H26BNO3 — CID 70266279

IUPAC4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
SMILESCC1(C)C2C[C@H]1CC1OB(C(N)CCCO)O[C@]12C
InChIInChI=1S/C14H26BNO3/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(16)5-4-6-17/h9-12,17H,4-8,16H2,1-3H3/t9-,10?,11?,12?,14-/m0/s1
InChIKeyFAKLWEPFLDTCQI-XJKRIIPFSA-N
MW267.18 g/mol
LogP1.35
Rot. Bonds4

About 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol

4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol (PubChem CID 70266279) has the molecular formula C14H26BNO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
PubChem CID70266279
Molecular FormulaC14H26BNO3
Molecular Weight267.18 g/mol
Exact Mass267.20
IUPAC Name4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
SMILESCC1(C)C2C[C@H]1CC1OB(C(N)CCCO)O[C@]12C
InChIInChI=1S/C14H26BNO3/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(16)5-4-6-17/h9-12,17H,4-8,16H2,1-3H3/t9-,10?,11?,12?,14-/m0/s1
InChIKeyFAKLWEPFLDTCQI-XJKRIIPFSA-N
XLogP1.35
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.35
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 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The IUPAC name of 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol (CID 70266279) is 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol.
What is the SMILES notation for 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The canonical SMILES for 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol is CC1(C)C2C[C@H]1CC1OB(C(N)CCCO)O[C@]12C.
What is the InChIKey of 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The InChIKey is FAKLWEPFLDTCQI-XJKRIIPFSA-N. The full InChI is InChI=1S/C14H26BNO3/c1-13(2)9-7-10(13)14(3)11(8-9)18-15(19-14)12(16)5-4-6-17/h9-12,17H,4-8,16H2,1-3H3/t9-,10?,11?,12?,14-/m0/s1.
What are the key properties of 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol has a molecular weight of 267.18 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol is sourced from PubChem (CID 70266279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).