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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Related Compounds

tert-butyl N-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91439615
tert-butyl N-[(3R)-1-propylpyrrolidin-3-yl]carbamate
CID 59535746
tert-butyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66565985
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643

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).