methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate

C19H28N4O7 — CID 11774582

IUPACmethyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O7/c1-11-8-22(17(27)21-15(11)25)10-14(24)23-9-12(6-7-13(23)16(26)29-5)20-18(28)30-19(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3,(H,20,28)(H,21,25,27)/t12-,13+/m1/s1
InChIKeyIADGLMADVDVLJA-OLZOCXBDSA-N
MW424.45 g/mol
LogP-0.10
Rot. Bonds4

About methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate

methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate (PubChem CID 11774582) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
PubChem CID11774582
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Namemethyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O7/c1-11-8-22(17(27)21-15(11)25)10-14(24)23-9-12(6-7-13(23)16(26)29-5)20-18(28)30-19(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3,(H,20,28)(H,21,25,27)/t12-,13+/m1/s1
InChIKeyIADGLMADVDVLJA-OLZOCXBDSA-N
XLogP-0.10
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
CID 56605105
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
ethyl 1-(2-methoxyethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 175559350
N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 56884269
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 54380947
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 11081955
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378
tert-butyl N-[3-(methoxyamino)cyclopentyl]carbamate
CID 82706407
tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
CID 130303586

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate (CID 11774582) is methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
The InChIKey is IADGLMADVDVLJA-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-11-8-22(17(27)21-15(11)25)10-14(24)23-9-12(6-7-13(23)16(26)29-5)20-18(28)30-19(2,3)4/h8,12-13H,6-7,9-10H2,1-5H3,(H,20,28)(H,21,25,27)/t12-,13+/m1/s1.
What are the key properties of methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate?
methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate has a molecular weight of 424.45 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-1-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate is sourced from PubChem (CID 11774582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).