tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

C18H28N2O3 — CID 90686359

IUPACtert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1ccc(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3/c1-5-22-16-8-6-14(7-9-16)12-20-11-10-15(13-20)19-17(21)23-18(2,3)4/h6-9,15H,5,10-13H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyDTYYNDWUIOZKCA-OAHLLOKOSA-N
MW320.43 g/mol
LogP3.18
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 90686359) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID90686359
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1ccc(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3/c1-5-22-16-8-6-14(7-9-16)12-20-11-10-15(13-20)19-17(21)23-18(2,3)4/h6-9,15H,5,10-13H2,1-4H3,(H,19,21)/t15-/m1/s1
InChIKeyDTYYNDWUIOZKCA-OAHLLOKOSA-N
XLogP3.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71629139
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 90686359) is tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is CCOc1ccc(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is DTYYNDWUIOZKCA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-22-16-8-6-14(7-9-16)12-20-11-10-15(13-20)19-17(21)23-18(2,3)4/h6-9,15H,5,10-13H2,1-4H3,(H,19,21)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90686359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).