tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate

C24H29N3O3 — CID 10136089

IUPACtert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)30-23(28)26-21-12-13-27(17-21)14-15-29-22-10-8-20(9-11-22)19-6-4-18(16-25)5-7-19/h4-11,21H,12-15,17H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyPSFGCTNSCSNFCU-NRFANRHFSA-N
MW407.51 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 10136089) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
PubChem CID10136089
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)30-23(28)26-21-12-13-27(17-21)14-15-29-22-10-8-20(9-11-22)19-6-4-18(16-25)5-7-19/h4-11,21H,12-15,17H2,1-3H3,(H,26,28)/t21-/m0/s1
InChIKeyPSFGCTNSCSNFCU-NRFANRHFSA-N
XLogP4.20
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate (CID 10136089) is tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(CCOc2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PSFGCTNSCSNFCU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)30-23(28)26-21-12-13-27(17-21)14-15-29-22-10-8-20(9-11-22)19-6-4-18(16-25)5-7-19/h4-11,21H,12-15,17H2,1-3H3,(H,26,28)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10136089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).