methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C12H21N5O2S — CID 79654534

IUPACmethyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-8(2)13-12(10(18)19-4)6-5-9(7-12)20-11-14-15-16-17(11)3/h8-9,13H,5-7H2,1-4H3
InChIKeySFCZOWXYDALNPK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.76
Rot. Bonds5

About methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79654534) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79654534
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Namemethyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2nnnn2C)C1
InChIInChI=1S/C12H21N5O2S/c1-8(2)13-12(10(18)19-4)6-5-9(7-12)20-11-14-15-16-17(11)3/h8-9,13H,5-7H2,1-4H3
InChIKeySFCZOWXYDALNPK-UHFFFAOYSA-N
XLogP0.76
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(cyclopropylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclopentane-1-carboxylate
CID 79653447
methyl 1-amino-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79633730
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79645467
ethyl 1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635451
ethyl 1-(ethylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carboxylate
CID 79635597
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636012
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79645969
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653721
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carboxamide
CID 79653797
1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carbonitrile
CID 79637008

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79654534) is methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is COC(=O)C1(NC(C)C)CCC(Sc2nnnn2C)C1.
What is the InChIKey of methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is SFCZOWXYDALNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-8(2)13-12(10(18)19-4)6-5-9(7-12)20-11-14-15-16-17(11)3/h8-9,13H,5-7H2,1-4H3.
What are the key properties of methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 299.40 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79654534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).