tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate

C16H30N2O3 — CID 129432896

IUPACtert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCCC[C@H]2CO)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)17-14-7-5-4-6-12(14)11-19/h12-14,17,19H,4-11H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyMUEWQJAZGFQGEO-MELADBBJSA-N
MW298.43 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (PubChem CID 129432896) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
PubChem CID129432896
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCCC[C@H]2CO)C1
InChIInChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)17-14-7-5-4-6-12(14)11-19/h12-14,17,19H,4-11H2,1-3H3/t12-,13-,14+/m0/s1
InChIKeyMUEWQJAZGFQGEO-MELADBBJSA-N
XLogP2.14
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl 3-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 4-[[(1S,2R)-2-(methylaminomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 70252910
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515
tert-butyl 4-[[(2R)-2-(cyanomethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 143591944
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)pyrrolidine-1-carboxylate
CID 103820870
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 4-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]piperidine-1-carboxylate
CID 103766002
tert-butyl 3-[(2-ethylcyclopropyl)amino]piperidine-1-carboxylate
CID 103948338
tert-butyl 3-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 81338126
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate (CID 129432896) is tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N[C@@H]2CCCC[C@H]2CO)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MUEWQJAZGFQGEO-MELADBBJSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-16(2,3)21-15(20)18-9-8-13(10-18)17-14-7-5-4-6-12(14)11-19/h12-14,17,19H,4-11H2,1-3H3/t12-,13-,14+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129432896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).