tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate

C30H41N3O3 — CID 57255311

IUPACtert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)Oc1ccc(C(C)(C)C#N)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C30H41N3O3/c1-21(2)35-26-16-15-24(30(6,7)20-31)18-23(26)19-32-25-14-11-17-33(28(34)36-29(3,4)5)27(25)22-12-9-8-10-13-22/h8-10,12-13,15-16,18,21,25,27,32H,11,14,17,19H2,1-7H3/t25-,27-/m0/s1
InChIKeyOGCVRVRKMDZARL-BDYUSTAISA-N
MW491.68 g/mol
LogP6.51
Rot. Bonds7

About tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 57255311) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate
PubChem CID57255311
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Nametert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCC(C)Oc1ccc(C(C)(C)C#N)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C30H41N3O3/c1-21(2)35-26-16-15-24(30(6,7)20-31)18-23(26)19-32-25-14-11-17-33(28(34)36-29(3,4)5)27(25)22-12-9-8-10-13-22/h8-10,12-13,15-16,18,21,25,27,32H,11,14,17,19H2,1-7H3/t25-,27-/m0/s1
InChIKeyOGCVRVRKMDZARL-BDYUSTAISA-N
XLogP6.51
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 57255311) is tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate is CC(C)Oc1ccc(C(C)(C)C#N)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is OGCVRVRKMDZARL-BDYUSTAISA-N. The full InChI is InChI=1S/C30H41N3O3/c1-21(2)35-26-16-15-24(30(6,7)20-31)18-23(26)19-32-25-14-11-17-33(28(34)36-29(3,4)5)27(25)22-12-9-8-10-13-22/h8-10,12-13,15-16,18,21,25,27,32H,11,14,17,19H2,1-7H3/t25-,27-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 491.68 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 57255311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).