tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate

C19H28N4O5 — CID 100736080

IUPACtert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)NC(N)=O
InChIInChI=1S/C19H28N4O5/c1-19(2,3)28-18(26)23-10-9-22(12-16(24)21-17(20)25)14(11-23)13-7-5-6-8-15(13)27-4/h5-8,14H,9-12H2,1-4H3,(H3,20,21,24,25)/t14-/m1/s1
InChIKeyVEKSZGNGAHRZHI-CQSZACIVSA-N
MW392.46 g/mol
LogP1.48
Rot. Bonds4

About tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 100736080) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate
PubChem CID100736080
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Nametert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)NC(N)=O
InChIInChI=1S/C19H28N4O5/c1-19(2,3)28-18(26)23-10-9-22(12-16(24)21-17(20)25)14(11-23)13-7-5-6-8-15(13)27-4/h5-8,14H,9-12H2,1-4H3,(H3,20,21,24,25)/t14-/m1/s1
InChIKeyVEKSZGNGAHRZHI-CQSZACIVSA-N
XLogP1.48
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate (CID 100736080) is tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate is COc1ccccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1CC(=O)NC(N)=O.
What is the InChIKey of tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is VEKSZGNGAHRZHI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-19(2,3)28-18(26)23-10-9-22(12-16(24)21-17(20)25)14(11-23)13-7-5-6-8-15(13)27-4/h5-8,14H,9-12H2,1-4H3,(H3,20,21,24,25)/t14-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(carbamoylamino)-2-oxoethyl]-3-(2-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 100736080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).