1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea

C12H27N5O — CID 90212612

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C12H27N5O/c1-9(5-13)7-17-8-10(16-12(18)15-3)4-11(17)6-14-2/h9-11,14H,4-8,13H2,1-3H3,(H2,15,16,18)/t9-,10+,11-/m0/s1
InChIKeyVIKORKDZAMHXLX-AXFHLTTASA-N
MW257.38 g/mol
LogP-0.83
Rot. Bonds6

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea (PubChem CID 90212612) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea
PubChem CID90212612
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea
SMILESCNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN
InChIInChI=1S/C12H27N5O/c1-9(5-13)7-17-8-10(16-12(18)15-3)4-11(17)6-14-2/h9-11,14H,4-8,13H2,1-3H3,(H2,15,16,18)/t9-,10+,11-/m0/s1
InChIKeyVIKORKDZAMHXLX-AXFHLTTASA-N
XLogP-0.83
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea (CID 90212612) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea is CNC[C@@H]1C[C@@H](NC(=O)NC)CN1C[C@@H](C)CN.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea?
The InChIKey is VIKORKDZAMHXLX-AXFHLTTASA-N. The full InChI is InChI=1S/C12H27N5O/c1-9(5-13)7-17-8-10(16-12(18)15-3)4-11(17)6-14-2/h9-11,14H,4-8,13H2,1-3H3,(H2,15,16,18)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea has a molecular weight of 257.38 g/mol, XLogP of -0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-(methylaminomethyl)pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 90212612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).