tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate

C19H29N3O3 — CID 69417508

IUPACtert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccccc2N2CCNCC2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-11-8-15(14-22)24-17-7-5-4-6-16(17)21-12-9-20-10-13-21/h4-7,15,20H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyRKSPGIVTCAPNEF-HNNXBMFYSA-N
MW347.46 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate (PubChem CID 69417508) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
PubChem CID69417508
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccccc2N2CCNCC2)C1
InChIInChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-11-8-15(14-22)24-17-7-5-4-6-16(17)21-12-9-20-10-13-21/h4-7,15,20H,8-14H2,1-3H3/t15-/m0/s1
InChIKeyRKSPGIVTCAPNEF-HNNXBMFYSA-N
XLogP2.48
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl 3-(2-piperazin-1-yl-4-propan-2-ylphenoxy)pyrrolidine-1-carboxylate
CID 58817363
tert-butyl 3-(5-fluoro-2-piperazin-1-ylphenoxy)piperidine-1-carboxylate
CID 58817428
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 4-(2-methoxyphenyl)-1,4-diazepane-1-carboxylate;1-(2-methoxyphenyl)-1,4-diazepane
CID 161383472
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate (CID 69417508) is tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccccc2N2CCNCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate?
The InChIKey is RKSPGIVTCAPNEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-19(2,3)25-18(23)22-11-8-15(14-22)24-17-7-5-4-6-16(17)21-12-9-20-10-13-21/h4-7,15,20H,8-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69417508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).