trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid

C24H41BN2O4 — CID 153039371

IUPACtrans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC4CC[C@@H](CN5CCCC5)[C@@](N)(C(=O)O)C4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C24H41BN2O4/c1-22(2)18-12-19(22)23(3)20(13-18)30-25(31-23)9-8-16-6-7-17(15-27-10-4-5-11-27)24(26,14-16)21(28)29/h16-20H,4-15,26H2,1-3H3,(H,28,29)/t16?,17-,18+,19+,20-,23+,24+/m0/s1
InChIKeyVFJKAOXWDTXAOZ-ZHBXCTEISA-N
MW432.41 g/mol
LogP3.40
Rot. Bonds6

About trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid

trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 153039371) has the molecular formula C24H41BN2O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID153039371
Molecular FormulaC24H41BN2O4
Molecular Weight432.41 g/mol
Exact Mass432.32
IUPAC Nametrans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid
SMILESCC1(C)[C@H]2C[C@@H]3OB(CCC4CC[C@@H](CN5CCCC5)[C@@](N)(C(=O)O)C4)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C24H41BN2O4/c1-22(2)18-12-19(22)23(3)20(13-18)30-25(31-23)9-8-16-6-7-17(15-27-10-4-5-11-27)24(26,14-16)21(28)29/h16-20H,4-15,26H2,1-3H3,(H,28,29)/t16?,17-,18+,19+,20-,23+,24+/m0/s1
InChIKeyVFJKAOXWDTXAOZ-ZHBXCTEISA-N
XLogP3.40
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid (CID 153039371) is trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid is CC1(C)[C@H]2C[C@@H]3OB(CCC4CC[C@@H](CN5CCCC5)[C@@](N)(C(=O)O)C4)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is VFJKAOXWDTXAOZ-ZHBXCTEISA-N. The full InChI is InChI=1S/C24H41BN2O4/c1-22(2)18-12-19(22)23(3)20(13-18)30-25(31-23)9-8-16-6-7-17(15-27-10-4-5-11-27)24(26,14-16)21(28)29/h16-20H,4-15,26H2,1-3H3,(H,28,29)/t16?,17-,18+,19+,20-,23+,24+/m0/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid?
trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 432.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-(pyrrolidin-1-ylmethyl)-5-[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153039371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).