1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol

C13H27NO3S — CID 115476793

IUPAC1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol
SMILESCC(C)(C)NCC(O)CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C13H27NO3S/c1-13(2,3)14-8-12(15)10-18(16,17)9-11-6-4-5-7-11/h11-12,14-15H,4-10H2,1-3H3
InChIKeyQYRWEWSAZSHNAF-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.34
Rot. Bonds6

About 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol

1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol (PubChem CID 115476793) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol
PubChem CID115476793
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol
SMILESCC(C)(C)NCC(O)CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C13H27NO3S/c1-13(2,3)14-8-12(15)10-18(16,17)9-11-6-4-5-7-11/h11-12,14-15H,4-10H2,1-3H3
InChIKeyQYRWEWSAZSHNAF-UHFFFAOYSA-N
XLogP1.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopentylmethylsulfonyl)-N-methylbutan-2-amine
CID 64676293
N-(3-cyclohexyl-2-fluoropropyl)-2-methylpropan-2-amine
CID 107446536
[3-(tert-butylamino)-2-hydroxypropyl] cyclobutanecarboxylate
CID 14856226
1-(tert-butylamino)-3-[(4-ethylcyclohexyl)-methylamino]propan-2-ol
CID 115475082
1-(cyclopentylmethylsulfonyl)-N-methylpentan-2-amine
CID 64674910
(Z)-but-2-enedioic acid;1-(tert-butylamino)-3-cyclooctyloxypropan-2-ol
CID 20840735
ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
CID 63118857
3-[(3-cyclopentyl-2-hydroxypropyl)amino]-3-methylbutan-2-ol
CID 103158372
N-[2-(cyclopentylmethylsulfonyl)-1-cyclopropylethyl]propan-1-amine
CID 64674734
N-[1-cyclopentyl-2-(cyclopentylmethylsulfonyl)ethyl]propan-1-amine
CID 104754263
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
2-[cyclohexylmethylsulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818726

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol (CID 115476793) is 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol is CC(C)(C)NCC(O)CS(=O)(=O)CC1CCCC1.
What is the InChIKey of 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol?
The InChIKey is QYRWEWSAZSHNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-13(2,3)14-8-12(15)10-18(16,17)9-11-6-4-5-7-11/h11-12,14-15H,4-10H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol?
1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol has a molecular weight of 277.43 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(cyclopentylmethylsulfonyl)propan-2-ol is sourced from PubChem (CID 115476793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).