[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid

C25H27N3O4 — CID 129279639

IUPAC[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-23-19-8-4-5-9-20(19)24(30)27(23)15-14-26-12-10-18(11-13-26)28(25(31)32)22-16-21(22)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2,(H,31,32)/t21-,22+/m0/s1
InChIKeyRXSWIHMDAZSRRZ-FCHUYYIVSA-N
MW433.51 g/mol
LogP3.28
Rot. Bonds6

About [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid

[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid (PubChem CID 129279639) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid
PubChem CID129279639
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid
SMILESO=C1c2ccccc2C(=O)N1CCN1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27N3O4/c29-23-19-8-4-5-9-20(19)24(30)27(23)15-14-26-12-10-18(11-13-26)28(25(31)32)22-16-21(22)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2,(H,31,32)/t21-,22+/m0/s1
InChIKeyRXSWIHMDAZSRRZ-FCHUYYIVSA-N
XLogP3.28
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidine-4-carboxamide
CID 39903901
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
tert-butyl N-[1-(2-aminoethyl)piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129279853
2-[2-(3-hydroxypyrrolidin-1-yl)ethyl]isoindole-1,3-dione
CID 62918343
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
2-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 78963607
2-[2-(3-aminopyrrolidin-1-yl)ethyl]isoindole-1,3-dione;hydrochloride
CID 119917686
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
N-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 48736556
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
tert-butyl N-[1-[2-(4-morpholin-4-ylphenoxy)ethyl]piperidin-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]carbamate
CID 129279826
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid?
The IUPAC name of [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid (CID 129279639) is [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid.
What is the SMILES notation for [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid?
The canonical SMILES for [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid is O=C1c2ccccc2C(=O)N1CCN1CCC(N(C(=O)O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid?
The InChIKey is RXSWIHMDAZSRRZ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-23-19-8-4-5-9-20(19)24(30)27(23)15-14-26-12-10-18(11-13-26)28(25(31)32)22-16-21(22)17-6-2-1-3-7-17/h1-9,18,21-22H,10-16H2,(H,31,32)/t21-,22+/m0/s1.
What are the key properties of [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid?
[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid has a molecular weight of 433.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,3-dioxoisoindol-2-yl)ethyl]piperidin-4-yl]-[(1R,2S)-2-phenylcyclopropyl]carbamic acid is sourced from PubChem (CID 129279639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).