CID 174927837

C12H22BNO2 — CID 174927837

IUPAC—
SMILES[B]OC(=O)C(CCCC)CC[C@@H]1CCCN1
InChIInChI=1S/C12H22BNO2/c1-2-3-5-10(12(15)16-13)7-8-11-6-4-9-14-11/h10-11,14H,2-9H2,1H3/t10?,11-/m0/s1
InChIKeyPTFJBQRBGPGGTF-DTIOYNMSSA-N
MW223.12 g/mol
LogP1.95
Rot. Bonds7

About CID 174927837

CID 174927837 (PubChem CID 174927837) has the molecular formula C12H22BNO2 and a molecular weight of 223.12 g/mol.

Molecular Properties

Compound NameCID 174927837
PubChem CID174927837
Molecular FormulaC12H22BNO2
Molecular Weight223.12 g/mol
Exact Mass223.17
IUPAC Name—
SMILES[B]OC(=O)C(CCCC)CC[C@@H]1CCCN1
InChIInChI=1S/C12H22BNO2/c1-2-3-5-10(12(15)16-13)7-8-11-6-4-9-14-11/h10-11,14H,2-9H2,1H3/t10?,11-/m0/s1
InChIKeyPTFJBQRBGPGGTF-DTIOYNMSSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-pyrrolidin-2-yl]ethyl]hexanoic acid
CID 142749292
CID 174952919
CID 174952919
CID 174835009
CID 174835009
(2S)-2-hexylpyrrolidine
CID 7047826
N-hexan-2-yl-3-piperidin-2-ylpropanamide
CID 62211669
CID 174952930
CID 174952930
2-hydroxy-4-pyrrolidin-2-ylbutanoic acid
CID 175441511
N,2-diethyl-N-(piperidin-2-ylmethyl)hexanamide
CID 106626056
ethane;2-propylpyrrolidine
CID 143349498
ethane;(2R)-2-propylpyrrolidine
CID 155717204
ethyl 2-(2-piperidin-2-ylethoxy)pentanoate
CID 106939616
2-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]butanamide
CID 104972087

Frequently Asked Questions

What is the IUPAC name of CID 174927837?
The IUPAC name of CID 174927837 (CID 174927837) is not available.
What is the SMILES notation for CID 174927837?
The canonical SMILES for CID 174927837 is [B]OC(=O)C(CCCC)CC[C@@H]1CCCN1.
What is the InChIKey of CID 174927837?
The InChIKey is PTFJBQRBGPGGTF-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22BNO2/c1-2-3-5-10(12(15)16-13)7-8-11-6-4-9-14-11/h10-11,14H,2-9H2,1H3/t10?,11-/m0/s1.
What are the key properties of CID 174927837?
CID 174927837 has a molecular weight of 223.12 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174927837 is sourced from PubChem (CID 174927837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).