CID 59969699

C7H14BNOS — CID 59969699

IUPAC—
SMILES[B]CSC[C@@H]1C[C@H](O)CN1C
InChIInChI=1S/C7H14BNOS/c1-9-3-7(10)2-6(9)4-11-5-8/h6-7,10H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyLTLQSTMFPKASOV-BQBZGAKWSA-N
MW171.07 g/mol
LogP-0.09
Rot. Bonds3

About CID 59969699

CID 59969699 (PubChem CID 59969699) has the molecular formula C7H14BNOS and a molecular weight of 171.07 g/mol.

Molecular Properties

Compound NameCID 59969699
PubChem CID59969699
Molecular FormulaC7H14BNOS
Molecular Weight171.07 g/mol
Exact Mass171.09
IUPAC Name—
SMILES[B]CSC[C@@H]1C[C@H](O)CN1C
InChIInChI=1S/C7H14BNOS/c1-9-3-7(10)2-6(9)4-11-5-8/h6-7,10H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyLTLQSTMFPKASOV-BQBZGAKWSA-N
XLogP-0.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.07
LogP ≤ 5-0.09
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

(3S,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol;hydrochloride
CID 133109107
ethane;(3R,5R)-5-(hydroxymethyl)-1-methylpyrrolidin-3-ol
CID 142979346
1,4-dimethylpiperazine;(3R,5R)-5-ethyl-1-methylpyrrolidin-3-ol;tris(1-methylpiperidine);1-methylpyrrolidine
CID 160662524
(3S,5S)-1,5-dimethylpyrrolidin-3-ol
CID 59896080
5-ethyl-1-propylpyrrolidin-3-ol
CID 102568661
(4-hydroxy-1-methylpyrrolidin-2-yl)methanediol
CID 21348453
4-hydroxy-1-methylpyrrolidine-2-carbaldehyde;N-methylmethanamine
CID 143021831
1-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
(4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58820492
(2R,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylic acid
CID 58493970
(3R,5R)-1-amino-5-ethylpyrrolidin-3-ol
CID 166010699
(3R,5S)-1-methyl-5-(pyridin-3-yloxymethyl)pyrrolidin-3-ol;dihydrochloride
CID 18391712

Frequently Asked Questions

What is the IUPAC name of CID 59969699?
The IUPAC name of CID 59969699 (CID 59969699) is not available.
What is the SMILES notation for CID 59969699?
The canonical SMILES for CID 59969699 is [B]CSC[C@@H]1C[C@H](O)CN1C.
What is the InChIKey of CID 59969699?
The InChIKey is LTLQSTMFPKASOV-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H14BNOS/c1-9-3-7(10)2-6(9)4-11-5-8/h6-7,10H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of CID 59969699?
CID 59969699 has a molecular weight of 171.07 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59969699 is sourced from PubChem (CID 59969699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).