2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

C21H32ClN3O3 — CID 69200982

IUPAC2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C(O)CN1C(=O)O
InChIInChI=1S/C21H32ClN3O3/c1-21(2,3)19-18(17(26)13-25(19)20(27)28)23-16-8-10-24(11-9-16)12-14-4-6-15(22)7-5-14/h4-7,16-19,23,26H,8-13H2,1-3H3,(H,27,28)
InChIKeyAXDQSNSPMDYRPK-UHFFFAOYSA-N
MW409.96 g/mol
LogP3.03
Rot. Bonds4

About 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 69200982) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID69200982
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C(O)CN1C(=O)O
InChIInChI=1S/C21H32ClN3O3/c1-21(2,3)19-18(17(26)13-25(19)20(27)28)23-16-8-10-24(11-9-16)12-14-4-6-15(22)7-5-14/h4-7,16-19,23,26H,8-13H2,1-3H3,(H,27,28)
InChIKeyAXDQSNSPMDYRPK-UHFFFAOYSA-N
XLogP3.03
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid (CID 69200982) is 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)C1C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C(O)CN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is AXDQSNSPMDYRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O3/c1-21(2,3)19-18(17(26)13-25(19)20(27)28)23-16-8-10-24(11-9-16)12-14-4-6-15(22)7-5-14/h4-7,16-19,23,26H,8-13H2,1-3H3,(H,27,28).
What are the key properties of 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 409.96 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69200982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).