CID 153378478

C14H30BN2O4 — CID 153378478

IUPAC—
SMILESCC=O.CN(C)C.NC1(C(=O)O)CCCC1CCC[B]O
InChIInChI=1S/C9H17BNO3.C3H9N.C2H4O/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14;1-4(2)3;1-2-3/h7,14H,1-6,11H2,(H,12,13);1-3H3;2H,1H3
InChIKeyDHFKDFVRURQEJA-UHFFFAOYSA-N
MW301.22 g/mol
LogP0.76
Rot. Bonds5

About CID 153378478

CID 153378478 (PubChem CID 153378478) has the molecular formula C14H30BN2O4 and a molecular weight of 301.22 g/mol.

Molecular Properties

Compound NameCID 153378478
PubChem CID153378478
Molecular FormulaC14H30BN2O4
Molecular Weight301.22 g/mol
Exact Mass301.23
IUPAC Name—
SMILESCC=O.CN(C)C.NC1(C(=O)O)CCCC1CCC[B]O
InChIInChI=1S/C9H17BNO3.C3H9N.C2H4O/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14;1-4(2)3;1-2-3/h7,14H,1-6,11H2,(H,12,13);1-3H3;2H,1H3
InChIKeyDHFKDFVRURQEJA-UHFFFAOYSA-N
XLogP0.76
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 153378305
CID 153378305
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CID 79588183
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1-amino-2-propylcyclohexane-1-carboxylic acid
CID 121281708
1-amino-2-[2-(2-butoxyethoxy)ethyl]cyclopentane-1-carboxylic acid
CID 79571683
1-amino-2-(2-tert-butylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588358
1-amino-2-(2-octoxyethyl)cyclopentane-1-carboxylic acid
CID 79571531
CID 159356901
CID 159356901
1-amino-2-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79570983
(3R,4S)-4-amino-3-(3-oxoboranylpropyl)piperidine-4-carboxylic acid
CID 123265170
1-amino-2-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 107771724
1-amino-2-[2-(N,2-dimethylanilino)ethyl]cyclopentane-1-carboxylic acid
CID 79564083

Frequently Asked Questions

What is the IUPAC name of CID 153378478?
The IUPAC name of CID 153378478 (CID 153378478) is not available.
What is the SMILES notation for CID 153378478?
The canonical SMILES for CID 153378478 is CC=O.CN(C)C.NC1(C(=O)O)CCCC1CCC[B]O.
What is the InChIKey of CID 153378478?
The InChIKey is DHFKDFVRURQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BNO3.C3H9N.C2H4O/c11-9(8(12)13)5-1-3-7(9)4-2-6-10-14;1-4(2)3;1-2-3/h7,14H,1-6,11H2,(H,12,13);1-3H3;2H,1H3.
What are the key properties of CID 153378478?
CID 153378478 has a molecular weight of 301.22 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153378478 is sourced from PubChem (CID 153378478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).