tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid

C23H36N4O4 — CID 67004989

IUPACtert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid
SMILESCOc1ccc(N2CCC(N3CC[C@@H](NC(=O)CN(C(=O)O)C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)27(22(29)30)16-21(28)24-17-9-12-26(15-17)19-10-13-25(14-11-19)18-5-7-20(31-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3,(H,24,28)(H,29,30)/t17-/m1/s1
InChIKeyDKAHKWVMIABLCF-QGZVFWFLSA-N
MW432.57 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid

tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid (PubChem CID 67004989) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid
PubChem CID67004989
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid
SMILESCOc1ccc(N2CCC(N3CC[C@@H](NC(=O)CN(C(=O)O)C(C)(C)C)C3)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)27(22(29)30)16-21(28)24-17-9-12-26(15-17)19-10-13-25(14-11-19)18-5-7-20(31-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3,(H,24,28)(H,29,30)/t17-/m1/s1
InChIKeyDKAHKWVMIABLCF-QGZVFWFLSA-N
XLogP2.63
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid (CID 67004989) is tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid is COc1ccc(N2CCC(N3CC[C@@H](NC(=O)CN(C(=O)O)C(C)(C)C)C3)CC2)cc1.
What is the InChIKey of tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid?
The InChIKey is DKAHKWVMIABLCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)27(22(29)30)16-21(28)24-17-9-12-26(15-17)19-10-13-25(14-11-19)18-5-7-20(31-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3,(H,24,28)(H,29,30)/t17-/m1/s1.
What are the key properties of tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid?
tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 432.57 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67004989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).