trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid

C16H30BNO4 — CID 158634542

IUPACtrans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)OB(CCCC[C@@]2(C(=O)O)CC[C@H](N)C2)OC1(C)C
InChIInChI=1S/C16H30BNO4/c1-14(2)15(3,4)22-17(21-14)10-6-5-8-16(13(19)20)9-7-12(18)11-16/h12H,5-11,18H2,1-4H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyMOMBGOUKVCGGHW-BLLLJJGKSA-N
MW311.23 g/mol
LogP2.83
Rot. Bonds6

About trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid

trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid (PubChem CID 158634542) has the molecular formula C16H30BNO4 and a molecular weight of 311.23 g/mol. Its IUPAC name is trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid
PubChem CID158634542
Molecular FormulaC16H30BNO4
Molecular Weight311.23 g/mol
Exact Mass311.23
IUPAC Nametrans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)OB(CCCC[C@@]2(C(=O)O)CC[C@H](N)C2)OC1(C)C
InChIInChI=1S/C16H30BNO4/c1-14(2)15(3,4)22-17(21-14)10-6-5-8-16(13(19)20)9-7-12(18)11-16/h12H,5-11,18H2,1-4H3,(H,19,20)/t12-,16+/m0/s1
InChIKeyMOMBGOUKVCGGHW-BLLLJJGKSA-N
XLogP2.83
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-3-amino-1-(4-boronobutyl)cyclopentane-1-carboxylic acid
CID 158364506
1-(dimethylamino)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylic acid
CID 155601138
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]piperidine-2-carboxylic acid
CID 175868940
trans-(1R,3S)-3-amino-1-methylcyclopentane-1-carboxylic acid
CID 66932920
3-amino-1-methylcyclopentane-1-carboxylic acid
CID 67230266
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311
N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 163353914
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 23148596
(3R)-3-aminocyclopentane-1,1-dicarboxylic acid
CID 54063246
ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 66833580

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid (CID 158634542) is trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid is CC1(C)OB(CCCC[C@@]2(C(=O)O)CC[C@H](N)C2)OC1(C)C.
What is the InChIKey of trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid?
The InChIKey is MOMBGOUKVCGGHW-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H30BNO4/c1-14(2)15(3,4)22-17(21-14)10-6-5-8-16(13(19)20)9-7-12(18)11-16/h12H,5-11,18H2,1-4H3,(H,19,20)/t12-,16+/m0/s1.
What are the key properties of trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid has a molecular weight of 311.23 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-amino-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158634542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).