1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

C20H27ClN2O5 — CID 8998706

IUPAC1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H27ClN2O5/c1-13(17(24)22-16-8-6-5-7-15(16)21)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyBVLCZIGJVFLGKF-ZDUSSCGKSA-N
MW410.90 g/mol
LogP3.86
Rot. Bonds4

About 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (PubChem CID 8998706) has the molecular formula C20H27ClN2O5 and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
PubChem CID8998706
Molecular FormulaC20H27ClN2O5
Molecular Weight410.90 g/mol
Exact Mass410.16
IUPAC Name1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H27ClN2O5/c1-13(17(24)22-16-8-6-5-7-15(16)21)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m0/s1
InChIKeyBVLCZIGJVFLGKF-ZDUSSCGKSA-N
XLogP3.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998710
4-O-[1-(4-bromoanilino)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 46826831
1-O-tert-butyl 3-O-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] piperidine-1,3-dicarboxylate
CID 55443163
1-O-tert-butyl 4-O-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924445
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
1-O-tert-butyl 4-O-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] piperidine-1,4-dicarboxylate
CID 8924499
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
CID 124708337
4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55540874

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate (CID 8998706) is 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is C[C@H](OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
The InChIKey is BVLCZIGJVFLGKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H27ClN2O5/c1-13(17(24)22-16-8-6-5-7-15(16)21)27-18(25)14-9-11-23(12-10-14)19(26)28-20(2,3)4/h5-8,13-14H,9-12H2,1-4H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate has a molecular weight of 410.90 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 8998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).