tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate

C16H30N2O2 — CID 115071806

IUPACtert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2(N)CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-15(2,3)20-14(19)18-10-7-13(12-18)11-16(17)8-5-4-6-9-16/h13H,4-12,17H2,1-3H3
InChIKeyDSTNSFPEXIIAKA-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 115071806) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate
PubChem CID115071806
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC2(N)CCCCC2)C1
InChIInChI=1S/C16H30N2O2/c1-15(2,3)20-14(19)18-10-7-13(12-18)11-16(17)8-5-4-6-9-16/h13H,4-12,17H2,1-3H3
InChIKeyDSTNSFPEXIIAKA-UHFFFAOYSA-N
XLogP3.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(1-aminocyclopentyl)methyl]pyrrolidine-1-carboxylate
CID 115071799
tert-butyl 3-[(1-aminocyclohexyl)methyl]piperidine-1-carboxylate
CID 115071804
tert-butyl 3-[(1-aminocyclopropyl)methyl]azepane-1-carboxylate
CID 83913532
tert-butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 86276716
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate (CID 115071806) is tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC2(N)CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is DSTNSFPEXIIAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-15(2,3)20-14(19)18-10-7-13(12-18)11-16(17)8-5-4-6-9-16/h13H,4-12,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-aminocyclohexyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 115071806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).