tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate

C20H29N3O4 — CID 124876680

IUPACtert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1
InChIInChI=1S/C20H29N3O4/c1-14-12-22(19(25)27-20(2,3)4)9-10-23(14)18(24)16-7-8-21-17(11-16)26-13-15-5-6-15/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOQFXLLZJJAOBOX-AWEZNQCLSA-N
MW375.47 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 124876680) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID124876680
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1
InChIInChI=1S/C20H29N3O4/c1-14-12-22(19(25)27-20(2,3)4)9-10-23(14)18(24)16-7-8-21-17(11-16)26-13-15-5-6-15/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOQFXLLZJJAOBOX-AWEZNQCLSA-N
XLogP2.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
methyl (2R)-1-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
CID 124727916
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 4-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)benzoyl]-3-methylpiperazine-1-carboxylate
CID 71863088
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (2S,4R)-2-[(4-chloro-2-pyridinyl)oxymethyl]-4-methylpiperidine-1-carboxylate
CID 173382245

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate (CID 124876680) is tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1.
What is the InChIKey of tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is OQFXLLZJJAOBOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-14-12-22(19(25)27-20(2,3)4)9-10-23(14)18(24)16-7-8-21-17(11-16)26-13-15-5-6-15/h7-8,11,14-15H,5-6,9-10,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(cyclopropylmethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 124876680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).