tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate

C18H37N3O2 — CID 112722255

IUPACtert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate
SMILESCCCCNCC1CCN(CCN(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H37N3O2/c1-6-8-10-19-14-16-9-11-20(15-16)12-13-21(7-2)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3
InChIKeyVEZADTWQHFBRMJ-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.95
Rot. Bonds9

About tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate (PubChem CID 112722255) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate
PubChem CID112722255
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate
SMILESCCCCNCC1CCN(CCN(CC)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H37N3O2/c1-6-8-10-19-14-16-9-11-20(15-16)12-13-21(7-2)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3
InChIKeyVEZADTWQHFBRMJ-UHFFFAOYSA-N
XLogP2.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-butyl-N-[2-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722281
tert-butyl N-ethyl-N-[2-[3-[(2-methylpropylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722256
tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722279
tert-butyl N-cyclopropyl-N-[2-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722275
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl N-ethyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245368
tert-butyl N-[[1-[2-(propylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963319
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-propylcarbamate
CID 107246153
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[2-(cycloheptylmethylamino)ethyl]-N-propylcarbamate
CID 107246252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate (CID 112722255) is tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate is CCCCNCC1CCN(CCN(CC)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate?
The InChIKey is VEZADTWQHFBRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-6-8-10-19-14-16-9-11-20(15-16)12-13-21(7-2)17(22)23-18(3,4)5/h16,19H,6-15H2,1-5H3.
What are the key properties of tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate has a molecular weight of 327.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 112722255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).