tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate

C30H37N3O6 — CID 118284326

IUPACtert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H37N3O6/c1-30(2,3)39-29(35)31-22-18-32(19-22)15-16-37-25-12-9-23(17-27(25)36-4)33-14-13-26(28(33)34)38-24-10-7-21(8-11-24)20-5-6-20/h7-13,17,20,22H,5-6,14-16,18-19H2,1-4H3,(H,31,35)
InChIKeyIMRFKYXTCFHUPR-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.47
Rot. Bonds10

About tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate (PubChem CID 118284326) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
PubChem CID118284326
Molecular FormulaC30H37N3O6
Molecular Weight535.64 g/mol
Exact Mass535.27
IUPAC Nametert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H37N3O6/c1-30(2,3)39-29(35)31-22-18-32(19-22)15-16-37-25-12-9-23(17-27(25)36-4)33-14-13-26(28(33)34)38-24-10-7-21(8-11-24)20-5-6-20/h7-13,17,20,22H,5-6,14-16,18-19H2,1-4H3,(H,31,35)
InChIKeyIMRFKYXTCFHUPR-UHFFFAOYSA-N
XLogP4.47
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284324
4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
CID 118284345
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 118284339
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2H-pyrrol-5-one
CID 118284420
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
CID 73387452
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 170458985
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
N-[2-[4-[3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-methoxyphenoxy]ethyl]-N-methylacetamide
CID 90004706
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate (CID 118284326) is tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The InChIKey is IMRFKYXTCFHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c1-30(2,3)39-29(35)31-22-18-32(19-22)15-16-37-25-12-9-23(17-27(25)36-4)33-14-13-26(28(33)34)38-24-10-7-21(8-11-24)20-5-6-20/h7-13,17,20,22H,5-6,14-16,18-19H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate has a molecular weight of 535.64 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 118284326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).