ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate

C16H29NO3S — CID 107755269

IUPACethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1CCOC1C)NC1CC1
InChIInChI=1S/C16H29NO3S/c1-5-19-15(18)16(4,17-13-6-7-13)10-11(2)21-14-8-9-20-12(14)3/h11-14,17H,5-10H2,1-4H3
InChIKeyDWHCEOZXQOWOIK-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.75
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate

ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate (PubChem CID 107755269) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
PubChem CID107755269
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1CCOC1C)NC1CC1
InChIInChI=1S/C16H29NO3S/c1-5-19-15(18)16(4,17-13-6-7-13)10-11(2)21-14-8-9-20-12(14)3/h11-14,17H,5-10H2,1-4H3
InChIKeyDWHCEOZXQOWOIK-UHFFFAOYSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(ethylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate
CID 107755163
ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64704947
ethyl 2-(cyclopropylamino)-4-(dipropylamino)-2-methylpentanoate
CID 64726602
ethyl 2-(cyclopropylamino)-2-methyl-4-[methyl(oxolan-3-yl)amino]pentanoate
CID 82735009
2-methyl-2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanylpentan-1-ol
CID 107764612
2-(cyclopropylamino)-2-methyl-3-(2-methyloxolan-3-yl)sulfanylpropanamide
CID 107755232
2-methyl-4-(2-methyloxolan-3-yl)sulfanyl-2-(propylamino)pentan-1-ol
CID 107764599
ethyl 2-(cyclopropylamino)-4-[1-methoxypropan-2-yl(methyl)amino]-2-methylpentanoate
CID 64711612
ethyl 2-methyl-2-(methylamino)-6-(2-methyloxolan-3-yl)sulfanylhexanoate
CID 107755296
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
ethyl 2-(cyclopentylamino)-2-methylbutanoate
CID 60997455

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate (CID 107755269) is ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate is CCOC(=O)C(C)(CC(C)SC1CCOC1C)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate?
The InChIKey is DWHCEOZXQOWOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-5-19-15(18)16(4,17-13-6-7-13)10-11(2)21-14-8-9-20-12(14)3/h11-14,17H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate?
ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate has a molecular weight of 315.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-2-methyl-4-(2-methyloxolan-3-yl)sulfanylpentanoate is sourced from PubChem (CID 107755269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).