tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate

C19H30N2O4 — CID 91605341

IUPACtert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate
SMILESCOCCOc1cccc(CC2CCN(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)20-21-9-8-16(14-21)12-15-6-5-7-17(13-15)24-11-10-23-4/h5-7,13,16H,8-12,14H2,1-4H3,(H,20,22)
InChIKeyUNHGYDZFKILWFP-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate

tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate (PubChem CID 91605341) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate
PubChem CID91605341
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate
SMILESCOCCOc1cccc(CC2CCN(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)20-21-9-8-16(14-21)12-15-6-5-7-17(13-15)24-11-10-23-4/h5-7,13,16H,8-12,14H2,1-4H3,(H,20,22)
InChIKeyUNHGYDZFKILWFP-UHFFFAOYSA-N
XLogP3.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]carbamate
CID 129055302
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 155730830
tert-butyl N-[[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 83980997
tert-butyl 4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 59318320
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
2-[3-(2-aminoethoxy)phenyl]-1-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 171712197
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
tert-butyl N-[[3-(2-hydroxyethoxy)phenyl]methyl]carbamate
CID 167192366
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 124908075
methyl 2-[4-[[1-[[3-(2-hydroxyethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]phenyl]acetate;hydrochloride
CID 171711182
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate (CID 91605341) is tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate is COCCOc1cccc(CC2CCN(NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate?
The InChIKey is UNHGYDZFKILWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)20-21-9-8-16(14-21)12-15-6-5-7-17(13-15)24-11-10-23-4/h5-7,13,16H,8-12,14H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate?
tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(2-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]carbamate is sourced from PubChem (CID 91605341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).