(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride

C12H16ClN3O3S — CID 120874490

IUPAC(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C12H15N3O3S.ClH/c13-9-5-6-15(7-9)19(16,17)8-11-10-3-1-2-4-12(10)18-14-11;/h1-4,9H,5-8,13H2;1H/t9-;/m1./s1
InChIKeyGCRNHGRZYSEZAE-SBSPUUFOSA-N
MW317.80 g/mol
LogP1.11
Rot. Bonds3

About (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride

(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 120874490) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
PubChem CID120874490
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
SMILESCl.N[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C12H15N3O3S.ClH/c13-9-5-6-15(7-9)19(16,17)8-11-10-3-1-2-4-12(10)18-14-11;/h1-4,9H,5-8,13H2;1H/t9-;/m1./s1
InChIKeyGCRNHGRZYSEZAE-SBSPUUFOSA-N
XLogP1.11
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
1-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]ethanone
CID 90624533
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride (CID 120874490) is (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride is Cl.N[C@@H]1CCN(S(=O)(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is GCRNHGRZYSEZAE-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H15N3O3S.ClH/c13-9-5-6-15(7-9)19(16,17)8-11-10-3-1-2-4-12(10)18-14-11;/h1-4,9H,5-8,13H2;1H/t9-;/m1./s1.
What are the key properties of (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride?
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 317.80 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120874490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).