tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate

C19H39N3O2 — CID 112722279

IUPACtert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCCCCN(CCN1CCC(CNC(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39N3O2/c1-7-8-10-22(18(23)24-19(4,5)6)13-12-21-11-9-17(15-21)14-20-16(2)3/h16-17,20H,7-15H2,1-6H3
InChIKeyLVAXRVRFHHDSRE-UHFFFAOYSA-N
MW341.54 g/mol
LogP3.34
Rot. Bonds9

About tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 112722279) has the molecular formula C19H39N3O2 and a molecular weight of 341.54 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID112722279
Molecular FormulaC19H39N3O2
Molecular Weight341.54 g/mol
Exact Mass341.30
IUPAC Nametert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCCCCN(CCN1CCC(CNC(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39N3O2/c1-7-8-10-22(18(23)24-19(4,5)6)13-12-21-11-9-17(15-21)14-20-16(2)3/h16-17,20H,7-15H2,1-6H3
InChIKeyLVAXRVRFHHDSRE-UHFFFAOYSA-N
XLogP3.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-[3-(butylaminomethyl)pyrrolidin-1-yl]ethyl]-N-ethylcarbamate
CID 112722255
tert-butyl N-ethyl-N-[2-[3-[(2-methylpropylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722256
tert-butyl N-cyclopropyl-N-[2-[3-[(cyclopropylmethylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate
CID 112722275
tert-butyl N-[[1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963126
N-[(1-heptylpiperidin-4-yl)methyl]propan-2-amine
CID 62591501
tert-butyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]acetate
CID 63241433
N-[(1-decylpiperidin-3-yl)methyl]propan-2-amine
CID 63405022
N,N-dimethyl-3-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]propan-1-amine
CID 62512571
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
N-methyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]cyclopropanamine
CID 62975746
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate (CID 112722279) is tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate is CCCCN(CCN1CCC(CNC(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is LVAXRVRFHHDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O2/c1-7-8-10-22(18(23)24-19(4,5)6)13-12-21-11-9-17(15-21)14-20-16(2)3/h16-17,20H,7-15H2,1-6H3.
What are the key properties of tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 341.54 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[2-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 112722279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).