2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C15H30N4O4 — CID 141065413

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1CNCCNCCNCCN1CC(=O)O
InChIInChI=1S/C15H30N4O4/c1-15(2,3)23-14(22)12-10-18-7-6-16-4-5-17-8-9-19(12)11-13(20)21/h12,16-18H,4-11H2,1-3H3,(H,20,21)
InChIKeyOTGZAVHWQGXHSF-UHFFFAOYSA-N
MW330.43 g/mol
LogP-1.13
Rot. Bonds3

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 141065413) has the molecular formula C15H30N4O4 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID141065413
Molecular FormulaC15H30N4O4
Molecular Weight330.43 g/mol
Exact Mass330.23
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C1CNCCNCCNCCN1CC(=O)O
InChIInChI=1S/C15H30N4O4/c1-15(2,3)23-14(22)12-10-18-7-6-16-4-5-17-8-9-19(12)11-13(20)21/h12,16-18H,4-11H2,1-3H3,(H,20,21)
InChIKeyOTGZAVHWQGXHSF-UHFFFAOYSA-N
XLogP-1.13
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[1,1,2-tris[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 176896502
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67010128
tert-butyl 1-(1-hydroxyethyl)piperazine-2-carboxylate
CID 22480083
2-[3-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-1-yl]acetic acid
CID 123874250
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
ethyl 1-(4,4-dimethylpent-2-ynyl)piperazine-2-carboxylate
CID 114190078

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 141065413) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)C1CNCCNCCNCCN1CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OTGZAVHWQGXHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4/c1-15(2,3)23-14(22)12-10-18-7-6-16-4-5-17-8-9-19(12)11-13(20)21/h12,16-18H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 330.43 g/mol, XLogP of -1.13, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 141065413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).