tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate

C16H29NO2 — CID 154468879

IUPACtert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCCCC2)C1
InChIInChI=1S/C16H29NO2/c1-15(2,3)19-14(18)17-11-8-13(12-17)16(4)9-6-5-7-10-16/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyNJMXMPVTFVIIGI-CYBMUJFWSA-N
MW267.41 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate (PubChem CID 154468879) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
PubChem CID154468879
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCCCC2)C1
InChIInChI=1S/C16H29NO2/c1-15(2,3)19-14(18)17-11-8-13(12-17)16(4)9-6-5-7-10-16/h13H,5-12H2,1-4H3/t13-/m1/s1
InChIKeyNJMXMPVTFVIIGI-CYBMUJFWSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(1-aminocyclopentyl)piperidine-1-carboxylate
CID 115071767
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl 4-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 84801090
tert-butyl 3-(2-methyloxiran-2-yl)piperidine-1-carboxylate
CID 54983250
tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
CID 178203012
tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate
CID 115071806
tert-butyl 3-[1-[(1-methylcyclopropyl)sulfonylamino]cyclopropyl]pyrrolidine-1-carboxylate
CID 136572704
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 8-hydroxy-8-methyl-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 162493694
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate (CID 154468879) is tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C2(C)CCCCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate?
The InChIKey is NJMXMPVTFVIIGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29NO2/c1-15(2,3)19-14(18)17-11-8-13(12-17)16(4)9-6-5-7-10-16/h13H,5-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(1-methylcyclohexyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154468879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).