(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol

C16H23NO3S — CID 25133511

IUPAC(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol
SMILESCc1ccc2c(c1O)CN(S(=O)(=O)C(C)(C)C)[C@H]2C1CC1
InChIInChI=1S/C16H23NO3S/c1-10-5-8-12-13(15(10)18)9-17(14(12)11-6-7-11)21(19,20)16(2,3)4/h5,8,11,14,18H,6-7,9H2,1-4H3/t14-/m0/s1
InChIKeyKUZCZHMQHSCWJL-AWEZNQCLSA-N
MW309.43 g/mol
LogP3.10
Rot. Bonds2

About (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol

(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol (PubChem CID 25133511) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol.

Molecular Properties

Compound Name(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol
PubChem CID25133511
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol
SMILESCc1ccc2c(c1O)CN(S(=O)(=O)C(C)(C)C)[C@H]2C1CC1
InChIInChI=1S/C16H23NO3S/c1-10-5-8-12-13(15(10)18)9-17(14(12)11-6-7-11)21(19,20)16(2,3)4/h5,8,11,14,18H,6-7,9H2,1-4H3/t14-/m0/s1
InChIKeyKUZCZHMQHSCWJL-AWEZNQCLSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol?
The IUPAC name of (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol (CID 25133511) is (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol.
What is the SMILES notation for (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol?
The canonical SMILES for (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol is Cc1ccc2c(c1O)CN(S(=O)(=O)C(C)(C)C)[C@H]2C1CC1.
What is the InChIKey of (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol?
The InChIKey is KUZCZHMQHSCWJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-5-8-12-13(15(10)18)9-17(14(12)11-6-7-11)21(19,20)16(2,3)4/h5,8,11,14,18H,6-7,9H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol?
(1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol has a molecular weight of 309.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-tert-butylsulfonyl-1-cyclopropyl-5-methyl-1,3-dihydroisoindol-4-ol is sourced from PubChem (CID 25133511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).