ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate

C24H38N4O7 — CID 146424852

IUPACditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate
SMILESCC(C)(C)OC(=O)C(ON)(C(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc(CO)ccc2N)CC1
InChIInChI=1S/C24H38N4O7/c1-22(2,3)33-20(31)24(35-26,21(32)34-23(4,5)6)19(30)28-11-9-27(10-12-28)14-17-13-16(15-29)7-8-18(17)25/h7-8,13,29H,9-12,14-15,25-26H2,1-6H3
InChIKeyLLYQIYPWBYUUSR-UHFFFAOYSA-N
MW494.59 g/mol
LogP0.72
Rot. Bonds7

About ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate

ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate (PubChem CID 146424852) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate
PubChem CID146424852
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Nameditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate
SMILESCC(C)(C)OC(=O)C(ON)(C(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc(CO)ccc2N)CC1
InChIInChI=1S/C24H38N4O7/c1-22(2,3)33-20(31)24(35-26,21(32)34-23(4,5)6)19(30)28-11-9-27(10-12-28)14-17-13-16(15-29)7-8-18(17)25/h7-8,13,29H,9-12,14-15,25-26H2,1-6H3
InChIKeyLLYQIYPWBYUUSR-UHFFFAOYSA-N
XLogP0.72
TPSA157.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 2-aminooxy-3-[4-[[5-(hydroxymethyl)-2-nitrophenyl]methyl]piperazin-1-yl]-3-oxopropanoate
CID 156698590
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
CID 68844226
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-amino-3-(prop-2-enoylamino)phenyl]methyl]piperazine-1-carboxylate
CID 90333983
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate?
The IUPAC name of ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate (CID 146424852) is ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate.
What is the SMILES notation for ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate?
The canonical SMILES for ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate is CC(C)(C)OC(=O)C(ON)(C(=O)OC(C)(C)C)C(=O)N1CCN(Cc2cc(CO)ccc2N)CC1.
What is the InChIKey of ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate?
The InChIKey is LLYQIYPWBYUUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-22(2,3)33-20(31)24(35-26,21(32)34-23(4,5)6)19(30)28-11-9-27(10-12-28)14-17-13-16(15-29)7-8-18(17)25/h7-8,13,29H,9-12,14-15,25-26H2,1-6H3.
What are the key properties of ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate?
ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate has a molecular weight of 494.59 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate is sourced from PubChem (CID 146424852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).