tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate

C22H35N3O4 — CID 53385422

IUPACtert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CC[C@H](O)C1
InChIInChI=1S/C22H35N3O4/c1-16-13-24(21(27)29-22(2,3)4)10-11-25(16)18-6-7-20(17(12-18)15-28-5)23-9-8-19(26)14-23/h6-7,12,16,19,26H,8-11,13-15H2,1-5H3/t16-,19-/m0/s1
InChIKeyLUBBRAYHJTWYQN-LPHOPBHVSA-N
MW405.54 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 53385422) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
PubChem CID53385422
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CC[C@H](O)C1
InChIInChI=1S/C22H35N3O4/c1-16-13-24(21(27)29-22(2,3)4)10-11-25(16)18-6-7-20(17(12-18)15-28-5)23-9-8-19(26)14-23/h6-7,12,16,19,26H,8-11,13-15H2,1-5H3/t16-,19-/m0/s1
InChIKeyLUBBRAYHJTWYQN-LPHOPBHVSA-N
XLogP2.85
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385410
(3S)-1-[2-(methoxymethyl)-4-[(2R)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;dihydrochloride
CID 53385376
tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
CID 53385358
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate (CID 53385422) is tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate is COCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CC[C@H](O)C1.
What is the InChIKey of tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is LUBBRAYHJTWYQN-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-16-13-24(21(27)29-22(2,3)4)10-11-25(16)18-6-7-20(17(12-18)15-28-5)23-9-8-19(26)14-23/h6-7,12,16,19,26H,8-11,13-15H2,1-5H3/t16-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 53385422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).