tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C20H34N2O4 — CID 129357095

IUPACtert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](OCC3CC3)C2)CC1
InChIInChI=1S/C20H34N2O4/c1-20(2,3)26-19(24)21-9-6-15(7-10-21)12-18(23)22-11-8-17(13-22)25-14-16-4-5-16/h15-17H,4-14H2,1-3H3/t17-/m0/s1
InChIKeyMCNPALORZNMJBX-KRWDZBQOSA-N
MW366.50 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 129357095) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID129357095
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nametert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](OCC3CC3)C2)CC1
InChIInChI=1S/C20H34N2O4/c1-20(2,3)26-19(24)21-9-6-15(7-10-21)12-18(23)22-11-8-17(13-22)25-14-16-4-5-16/h15-17H,4-14H2,1-3H3/t17-/m0/s1
InChIKeyMCNPALORZNMJBX-KRWDZBQOSA-N
XLogP3.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 129357095) is tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](OCC3CC3)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is MCNPALORZNMJBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N2O4/c1-20(2,3)26-19(24)21-9-6-15(7-10-21)12-18(23)22-11-8-17(13-22)25-14-16-4-5-16/h15-17H,4-14H2,1-3H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 366.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 129357095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).