tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate

C21H40N2O2 — CID 113248518

IUPACtert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate
SMILESCCCCCC(C)NC1CCCC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O2/c1-6-7-8-11-16(2)22-18-13-9-12-17(18)19-14-10-15-23(19)20(24)25-21(3,4)5/h16-19,22H,6-15H2,1-5H3
InChIKeyBPQWQRLJBJTRCH-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.11
Rot. Bonds7

About tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate (PubChem CID 113248518) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate
PubChem CID113248518
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Nametert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate
SMILESCCCCCC(C)NC1CCCC1C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O2/c1-6-7-8-11-16(2)22-18-13-9-12-17(18)19-14-10-15-23(19)20(24)25-21(3,4)5/h16-19,22H,6-15H2,1-5H3
InChIKeyBPQWQRLJBJTRCH-UHFFFAOYSA-N
XLogP5.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-3-(pentan-2-ylamino)piperidine-1-carboxylate
CID 104955728
tert-butyl 2-[2-(ethylamino)cyclopentyl]piperidine-1-carboxylate
CID 79537863
tert-butyl 2-[2-(propylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724491
tert-butyl 2-[2-(ethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724492
tert-butyl 2-[2-(2,2,2-trifluoroethoxyamino)cyclopentyl]pyrrolidine-1-carboxylate
CID 113341796
tert-butyl 2-[2-(octan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244437
tert-butyl 2-[2-(2-methylprop-2-enylamino)cyclohexyl]pyrrolidine-1-carboxylate
CID 104940083
tert-butyl 3-(octan-2-ylamino)azepane-1-carboxylate
CID 107249375
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-[2-[(3-hydroxycyclobutyl)amino]cyclopentyl]piperidine-1-carboxylate
CID 113248734
tert-butyl 2-[2-(2-aminoethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724497
tert-butyl 3-[1-(octan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 113232684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate (CID 113248518) is tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate is CCCCCC(C)NC1CCCC1C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate?
The InChIKey is BPQWQRLJBJTRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-6-7-8-11-16(2)22-18-13-9-12-17(18)19-14-10-15-23(19)20(24)25-21(3,4)5/h16-19,22H,6-15H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate has a molecular weight of 352.56 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(heptan-2-ylamino)cyclopentyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 113248518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).