ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate

C18H35N3O4 — CID 66582633

IUPACditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-13(2)19-11-14-12-20(15(22)24-17(3,4)5)9-10-21(14)16(23)25-18(6,7)8/h13-14,19H,9-12H2,1-8H3/t14-/m0/s1
InChIKeySJJNLLPTZLMIOW-AWEZNQCLSA-N
MW357.50 g/mol
LogP2.84
Rot. Bonds3

About ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate

ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate (PubChem CID 66582633) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
PubChem CID66582633
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nameditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-13(2)19-11-14-12-20(15(22)24-17(3,4)5)9-10-21(14)16(23)25-18(6,7)8/h13-14,19H,9-12H2,1-8H3/t14-/m0/s1
InChIKeySJJNLLPTZLMIOW-AWEZNQCLSA-N
XLogP2.84
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate (CID 66582633) is ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate is CC(C)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The InChIKey is SJJNLLPTZLMIOW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-13(2)19-11-14-12-20(15(22)24-17(3,4)5)9-10-21(14)16(23)25-18(6,7)8/h13-14,19H,9-12H2,1-8H3/t14-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate has a molecular weight of 357.50 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 66582633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).