tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate

C21H30N2O4 — CID 75435243

IUPACtert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C21H30N2O4/c1-15-14-22(20(25)27-21(2,3)4)10-11-23(15)19(24)13-16-9-12-26-18-8-6-5-7-17(16)18/h5-8,15-16H,9-14H2,1-4H3/t15-,16?/m0/s1
InChIKeyRHFIQDTYONFSNJ-VYRBHSGPSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate (PubChem CID 75435243) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
PubChem CID75435243
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC1CCOc2ccccc21
InChIInChI=1S/C21H30N2O4/c1-15-14-22(20(25)27-21(2,3)4)10-11-23(15)19(24)13-16-9-12-26-18-8-6-5-7-17(16)18/h5-8,15-16H,9-14H2,1-4H3/t15-,16?/m0/s1
InChIKeyRHFIQDTYONFSNJ-VYRBHSGPSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 166179370
tert-butyl 4-[3-(furan-2-yl)propanoyl]-3-methylpiperazine-1-carboxylate
CID 56785244
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 3-[[N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109467006
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl 4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75631900
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
(3R)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695266
(3S)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695179
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl (3R)-3-methyl-4-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]piperazine-1-carboxylate
CID 137291097

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate (CID 75435243) is tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CC1CCOc2ccccc21.
What is the InChIKey of tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is RHFIQDTYONFSNJ-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-14-22(20(25)27-21(2,3)4)10-11-23(15)19(24)13-16-9-12-26-18-8-6-5-7-17(16)18/h5-8,15-16H,9-14H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 75435243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).