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

C18H35N3O4 — CID 77148416

IUPACditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)NCC1CN(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
InChIKeySJJNLLPTZLMIOW-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.84
Rot. Bonds3

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

ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate (PubChem CID 77148416) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
PubChem CID77148416
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nameditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate
SMILESCC(C)NCC1CN(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
InChIKeySJJNLLPTZLMIOW-UHFFFAOYSA-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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Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
tert-Butyl 4-(methylamino)piperidine-1-carboxylate
CID 15380702
tert-Butyl piperazine-1-carboxylate
CID 143452
1-BOC-3-Aminopiperidine
CID 545809
1-(2-N-Boc-aminoethyl)piperazine
CID 1514401
4-N-Boc-4-N-Methyl-aminopiperidine
CID 2756806
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
rac-tert-butyl N-[(3S,5R)-5-{[(tert-butoxy)carbonyl]amino}piperidin-3-yl]carbamate
CID 21103719
1-Boc-3,3-dimethylpiperazine
CID 22710387
tert-Butyl 3-(propan-2-yl)piperazine-1-carboxylate
CID 44558596
Tert-butyl 2,5-diazabicyclo(4.1.0)heptane-2-carboxylate
CID 50986452

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate (CID 77148416) is ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate is CC(C)NCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
The InChIKey is SJJNLLPTZLMIOW-UHFFFAOYSA-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.
What are the key properties of ditert-butyl 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate?
ditert-butyl 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 2-[(propan-2-ylamino)methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 77148416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).