tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate

C18H28N2O3 — CID 111487928

IUPACtert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(C(O)CN2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3/c1-13-5-7-14(8-6-13)16(21)12-20-10-9-15(11-20)19-17(22)23-18(2,3)4/h5-8,15-16,21H,9-12H2,1-4H3,(H,19,22)
InChIKeyAGMIJXQXEPCXID-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 111487928) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
PubChem CID111487928
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nametert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccc(C(O)CN2CCC(NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3/c1-13-5-7-14(8-6-13)16(21)12-20-10-9-15(11-20)19-17(22)23-18(2,3)4/h5-8,15-16,21H,9-12H2,1-4H3,(H,19,22)
InChIKeyAGMIJXQXEPCXID-UHFFFAOYSA-N
XLogP2.63
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 56771223
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 111496308
ethyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-3-yl]carbamate
CID 111476618
tert-butyl N-[1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 55989113
tert-butyl N-[1-(2-methylpropyl)pyrrolidin-3-yl]carbamate
CID 75993976
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
2-(4-methylphenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]acetic acid
CID 84819716
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730057
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate (CID 111487928) is tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate is Cc1ccc(C(O)CN2CCC(NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is AGMIJXQXEPCXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-5-7-14(8-6-13)16(21)12-20-10-9-15(11-20)19-17(22)23-18(2,3)4/h5-8,15-16,21H,9-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 320.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-hydroxy-2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111487928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).