N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide

C19H28BN2O3P — CID 143119881

IUPACN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
SMILESCC1(C)C2CC3OB(CNC(=O)C(Cc4ccccc4)NP)OC3C1C2
InChIInChI=1S/C19H28BN2O3P/c1-19(2)13-9-14(19)17-16(10-13)24-20(25-17)11-21-18(23)15(22-26)8-12-6-4-3-5-7-12/h3-7,13-17,22H,8-11,26H2,1-2H3,(H,21,23)
InChIKeyAOOXYXHDEHYWBK-UHFFFAOYSA-N
MW374.23 g/mol
LogP1.97
Rot. Bonds6

About N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide

N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide (PubChem CID 143119881) has the molecular formula C19H28BN2O3P and a molecular weight of 374.23 g/mol. Its IUPAC name is N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide.

Molecular Properties

Compound NameN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
PubChem CID143119881
Molecular FormulaC19H28BN2O3P
Molecular Weight374.23 g/mol
Exact Mass374.19
IUPAC NameN-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
SMILESCC1(C)C2CC3OB(CNC(=O)C(Cc4ccccc4)NP)OC3C1C2
InChIInChI=1S/C19H28BN2O3P/c1-19(2)13-9-14(19)17-16(10-13)24-20(25-17)11-21-18(23)15(22-26)8-12-6-4-3-5-7-12/h3-7,13-17,22H,8-11,26H2,1-2H3,(H,21,23)
InChIKeyAOOXYXHDEHYWBK-UHFFFAOYSA-N
XLogP1.97
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide?
The IUPAC name of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide (CID 143119881) is N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide.
What is the SMILES notation for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide?
The canonical SMILES for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide is CC1(C)C2CC3OB(CNC(=O)C(Cc4ccccc4)NP)OC3C1C2.
What is the InChIKey of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide?
The InChIKey is AOOXYXHDEHYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BN2O3P/c1-19(2)13-9-14(19)17-16(10-13)24-20(25-17)11-21-18(23)15(22-26)8-12-6-4-3-5-7-12/h3-7,13-17,22H,8-11,26H2,1-2H3,(H,21,23).
What are the key properties of N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide?
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide has a molecular weight of 374.23 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide is sourced from PubChem (CID 143119881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).